1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide

C18H18N4O2 — CID 42603124

IUPAC1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(CO)c2)nnn1Cc1ccccc1
InChIInChI=1S/C18H18N4O2/c1-13-17(18(24)19-16-9-5-8-15(10-16)12-23)20-21-22(13)11-14-6-3-2-4-7-14/h2-10,23H,11-12H2,1H3,(H,19,24)
InChIKeyZGQNPVJKWGWDTA-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.38
Rot. Bonds5

About 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide

1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603124) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID42603124
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(CO)c2)nnn1Cc1ccccc1
InChIInChI=1S/C18H18N4O2/c1-13-17(18(24)19-16-9-5-8-15(10-16)12-23)20-21-22(13)11-14-6-3-2-4-7-14/h2-10,23H,11-12H2,1H3,(H,19,24)
InChIKeyZGQNPVJKWGWDTA-UHFFFAOYSA-N
XLogP2.38
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603167
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961
1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
CID 25147853
2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid
CID 135204877
N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 42603252
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603359
1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide
CID 126421350
1-benzyl-N-[3-(hydroxymethyl)phenyl]-6-oxopyridazine-3-carboxamide
CID 110877102
5-methyl-N-(3-morpholin-4-ylphenyl)-1-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 136541846
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
CID 67381807

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide (CID 42603124) is 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(CO)c2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is ZGQNPVJKWGWDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13-17(18(24)19-16-9-5-8-15(10-16)12-23)20-21-22(13)11-14-6-3-2-4-7-14/h2-10,23H,11-12H2,1H3,(H,19,24).
What are the key properties of 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).