[3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate

C20H22N4O2 — CID 163497442

IUPAC[3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCc1ccc(-c2nnn(C)c2COC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H22N4O2/c1-15-9-11-17(12-10-15)19-18(24(3)22-21-19)14-26-20(25)23(2)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyATDYLWQQWQSIOJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.56
Rot. Bonds5

About [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate

[3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate (PubChem CID 163497442) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate
PubChem CID163497442
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCc1ccc(-c2nnn(C)c2COC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H22N4O2/c1-15-9-11-17(12-10-15)19-18(24(3)22-21-19)14-26-20(25)23(2)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyATDYLWQQWQSIOJ-UHFFFAOYSA-N
XLogP3.56
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 163469234
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl N-methyl-N-(1-propylcyclopropyl)carbamate
CID 135379842
[5-(5-formyl-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-methyl-N-propylcarbamate
CID 169324581
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146440877
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
fluoro N-benzyl-N-methylcarbamate
CID 144758254
N-methyl-N-[(4-methylphenyl)methyl]-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 51231033
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
CID 2094252
2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 165499329
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The IUPAC name of [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate (CID 163497442) is [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The canonical SMILES for [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate is Cc1ccc(-c2nnn(C)c2COC(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The InChIKey is ATDYLWQQWQSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-15-9-11-17(12-10-15)19-18(24(3)22-21-19)14-26-20(25)23(2)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3.
What are the key properties of [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate?
[3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate has a molecular weight of 350.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 163497442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).