4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

C52H57ClN10O5 — CID 158320357

IUPAC4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(C2CCOC2)n1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C2CCOC2)n1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H27N5O2.C14H15N3O3.C12H14N2.ClH/c1-17-2-5-21(14-23(17)25-28-24(29-30-25)22-10-13-33-16-22)26(32)31-11-8-20(9-12-31)19-6-3-18(15-27)4-7-19;1-8-2-3-9(14(18)19)6-11(8)13-15-12(16-17-13)10-4-5-20-7-10;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h2-7,14,20,22H,8-13,16H2,1H3,(H,28,29,30);2-3,6,10H,4-5,7H2,1H3,(H,18,19)(H,15,16,17);1-4,12,14H,5-8H2;1H
InChIKeyOWRJHIMEHBFCBM-UHFFFAOYSA-N
MW937.55 g/mol
LogP8.60
Rot. Bonds8

About 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 158320357) has the molecular formula C52H57ClN10O5 and a molecular weight of 937.55 g/mol. Its IUPAC name is 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
PubChem CID158320357
Molecular FormulaC52H57ClN10O5
Molecular Weight937.55 g/mol
Exact Mass936.42
IUPAC Name4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(C2CCOC2)n1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C2CCOC2)n1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H27N5O2.C14H15N3O3.C12H14N2.ClH/c1-17-2-5-21(14-23(17)25-28-24(29-30-25)22-10-13-33-16-22)26(32)31-11-8-20(9-12-31)19-6-3-18(15-27)4-7-19;1-8-2-3-9(14(18)19)6-11(8)13-15-12(16-17-13)10-4-5-20-7-10;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h2-7,14,20,22H,8-13,16H2,1H3,(H,28,29,30);2-3,6,10H,4-5,7H2,1H3,(H,18,19)(H,15,16,17);1-4,12,14H,5-8H2;1H
InChIKeyOWRJHIMEHBFCBM-UHFFFAOYSA-N
XLogP8.60
TPSA218.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.55
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride with MolForge

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Related Compounds

4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 161113099
4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 161729821
4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 157357695
methane;methanol;methyl 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoate;4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid
CID 157407841
2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 157474995
4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 157691093
potassium;4-[1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile;ethanol;4-[1-[3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile;hydroxide
CID 157855044
4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 157936907
4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158237780
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
4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158262909
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine
CID 158319559

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The IUPAC name of 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 158320357) is 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The canonical SMILES for 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(C2CCOC2)n1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C2CCOC2)n1.Cl.N#Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The InChIKey is OWRJHIMEHBFCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.C14H15N3O3.C12H14N2.ClH/c1-17-2-5-21(14-23(17)25-28-24(29-30-25)22-10-13-33-16-22)26(32)31-11-8-20(9-12-31)19-6-3-18(15-27)4-7-19;1-8-2-3-9(14(18)19)6-11(8)13-15-12(16-17-13)10-4-5-20-7-10;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h2-7,14,20,22H,8-13,16H2,1H3,(H,28,29,30);2-3,6,10H,4-5,7H2,1H3,(H,18,19)(H,15,16,17);1-4,12,14H,5-8H2;1H.
What are the key properties of 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 937.55 g/mol, XLogP of 8.60, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[4-methyl-3-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158320357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).