5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

C81H96ClN15O7 — CID 158261258

IUPAC5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCCCc1cc(C)c(-c2n[nH]c(COC)n2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.COCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C(C)C)cc2C)n[nH]1.COCc1nc(-c2cc(C(=O)O)c(C(C)C)cc2C)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/2C27H31N5O2.C15H19N3O3.C12H14N2.ClH/c1-17(2)22-13-18(3)23(26-29-25(16-34-4)30-31-26)14-24(22)27(33)32-11-9-21(10-12-32)20-7-5-19(15-28)6-8-20;1-4-5-22-14-18(2)23(26-29-25(17-34-3)30-31-26)15-24(22)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20;1-8(2)10-5-9(3)11(6-12(10)15(19)20)14-16-13(7-21-4)17-18-14;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h5-8,13-14,17,21H,9-12,16H2,1-4H3,(H,29,30,31);6-9,14-15,21H,4-5,10-13,17H2,1-3H3,(H,29,30,31);5-6,8H,7H2,1-4H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H
InChIKeyMMXFFXPOZWGVPW-UHFFFAOYSA-N
MW1427.21 g/mol
LogP14.91
Rot. Bonds19

About 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 158261258) has the molecular formula C81H96ClN15O7 and a molecular weight of 1427.21 g/mol. Its IUPAC name is 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
PubChem CID158261258
Molecular FormulaC81H96ClN15O7
Molecular Weight1427.21 g/mol
Exact Mass1425.73
IUPAC Name5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCCCc1cc(C)c(-c2n[nH]c(COC)n2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.COCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C(C)C)cc2C)n[nH]1.COCc1nc(-c2cc(C(=O)O)c(C(C)C)cc2C)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/2C27H31N5O2.C15H19N3O3.C12H14N2.ClH/c1-17(2)22-13-18(3)23(26-29-25(16-34-4)30-31-26)14-24(22)27(33)32-11-9-21(10-12-32)20-7-5-19(15-28)6-8-20;1-4-5-22-14-18(2)23(26-29-25(17-34-3)30-31-26)15-24(22)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20;1-8(2)10-5-9(3)11(6-12(10)15(19)20)14-16-13(7-21-4)17-18-14;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h5-8,13-14,17,21H,9-12,16H2,1-4H3,(H,29,30,31);6-9,14-15,21H,4-5,10-13,17H2,1-3H3,(H,29,30,31);5-6,8H,7H2,1-4H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H
InChIKeyMMXFFXPOZWGVPW-UHFFFAOYSA-N
XLogP14.91
TPSA313.72 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.21
LogP ≤ 514.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The IUPAC name of 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 158261258) is 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The canonical SMILES for 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is CCCc1cc(C)c(-c2n[nH]c(COC)n2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.COCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C(C)C)cc2C)n[nH]1.COCc1nc(-c2cc(C(=O)O)c(C(C)C)cc2C)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The InChIKey is MMXFFXPOZWGVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31N5O2.C15H19N3O3.C12H14N2.ClH/c1-17(2)22-13-18(3)23(26-29-25(16-34-4)30-31-26)14-24(22)27(33)32-11-9-21(10-12-32)20-7-5-19(15-28)6-8-20;1-4-5-22-14-18(2)23(26-29-25(17-34-3)30-31-26)15-24(22)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20;1-8(2)10-5-9(3)11(6-12(10)15(19)20)14-16-13(7-21-4)17-18-14;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h5-8,13-14,17,21H,9-12,16H2,1-4H3,(H,29,30,31);6-9,14-15,21H,4-5,10-13,17H2,1-3H3,(H,29,30,31);5-6,8H,7H2,1-4H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H.
What are the key properties of 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 1427.21 g/mol, XLogP of 14.91, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoic acid;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propan-2-ylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methyl-2-propylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158261258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).