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

C19H19N5O4 — CID 154637318

IUPAC[3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc([N+](=O)[O-])cc2)nnn1C
InChIInChI=1S/C19H19N5O4/c1-22(12-14-6-4-3-5-7-14)19(25)28-13-17-18(20-21-23(17)2)15-8-10-16(11-9-15)24(26)27/h3-11H,12-13H2,1-2H3
InChIKeyXCPBCHRWYVARAW-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.16
Rot. Bonds6

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

[3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate (PubChem CID 154637318) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate
PubChem CID154637318
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name[3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc([N+](=O)[O-])cc2)nnn1C
InChIInChI=1S/C19H19N5O4/c1-22(12-14-6-4-3-5-7-14)19(25)28-13-17-18(20-21-23(17)2)15-8-10-16(11-9-15)24(26)27/h3-11H,12-13H2,1-2H3
InChIKeyXCPBCHRWYVARAW-UHFFFAOYSA-N
XLogP3.16
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The IUPAC name of [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate (CID 154637318) is [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The canonical SMILES for [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate is CN(Cc1ccccc1)C(=O)OCc1c(-c2ccc([N+](=O)[O-])cc2)nnn1C.
What is the InChIKey of [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The InChIKey is XCPBCHRWYVARAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-22(12-14-6-4-3-5-7-14)19(25)28-13-17-18(20-21-23(17)2)15-8-10-16(11-9-15)24(26)27/h3-11H,12-13H2,1-2H3.
What are the key properties of [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate?
[3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate has a molecular weight of 381.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(4-nitrophenyl)triazol-4-yl]methyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 154637318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).