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

C31H40N6O7 — CID 157407841

IUPACmethane;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
SMILESC.CO.COC(=O)c1ccc(C)c(-c2n[nH]c(C3CCOC3)n2)c1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C2CCOC2)n1
InChIInChI=1S/C15H17N3O3.C14H15N3O3.CH4O.CH4/c1-9-3-4-10(15(19)20-2)7-12(9)14-16-13(17-18-14)11-5-6-21-8-11;1-8-2-3-9(14(18)19)6-11(8)13-15-12(16-17-13)10-4-5-20-7-10;1-2;/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,17,18);2-3,6,10H,4-5,7H2,1H3,(H,18,19)(H,15,16,17);2H,1H3;1H4
InChIKeyBNXXBYWZDNDIDY-UHFFFAOYSA-N
MW608.70 g/mol
LogP4.30
Rot. Bonds6

About 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

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 (PubChem CID 157407841) has the molecular formula C31H40N6O7 and a molecular weight of 608.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID157407841
Molecular FormulaC31H40N6O7
Molecular Weight608.70 g/mol
Exact Mass608.30
IUPAC Namemethane;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
SMILESC.CO.COC(=O)c1ccc(C)c(-c2n[nH]c(C3CCOC3)n2)c1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C2CCOC2)n1
InChIInChI=1S/C15H17N3O3.C14H15N3O3.CH4O.CH4/c1-9-3-4-10(15(19)20-2)7-12(9)14-16-13(17-18-14)11-5-6-21-8-11;1-8-2-3-9(14(18)19)6-11(8)13-15-12(16-17-13)10-4-5-20-7-10;1-2;/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,17,18);2-3,6,10H,4-5,7H2,1H3,(H,18,19)(H,15,16,17);2H,1H3;1H4
InChIKeyBNXXBYWZDNDIDY-UHFFFAOYSA-N
XLogP4.30
TPSA185.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CO.COC(=O)c1ccc(C)c(-c2n[nH]c(C3CCOC3)n2)c1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C2CCOC2)n1.
What is the InChIKey of 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?
The InChIKey is BNXXBYWZDNDIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.C14H15N3O3.CH4O.CH4/c1-9-3-4-10(15(19)20-2)7-12(9)14-16-13(17-18-14)11-5-6-21-8-11;1-8-2-3-9(14(18)19)6-11(8)13-15-12(16-17-13)10-4-5-20-7-10;1-2;/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,17,18);2-3,6,10H,4-5,7H2,1H3,(H,18,19)(H,15,16,17);2H,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 608.70 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157407841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).