(1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate

C16H13ClN4O2 — CID 1478611

IUPAC(1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H13ClN4O2/c17-12-5-4-6-13(9-12)18-16(22)23-11-14-10-21(20-19-14)15-7-2-1-3-8-15/h1-10H,11H2,(H,18,22)
InChIKeyDDKAPOHRGRTWIA-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.67
Rot. Bonds4

About (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate

(1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate (PubChem CID 1478611) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name(1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate
PubChem CID1478611
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name(1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H13ClN4O2/c17-12-5-4-6-13(9-12)18-16(22)23-11-14-10-21(20-19-14)15-7-2-1-3-8-15/h1-10H,11H2,(H,18,22)
InChIKeyDDKAPOHRGRTWIA-UHFFFAOYSA-N
XLogP3.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate?
The IUPAC name of (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate (CID 1478611) is (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OCc1cn(-c2ccccc2)nn1.
What is the InChIKey of (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate?
The InChIKey is DDKAPOHRGRTWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c17-12-5-4-6-13(9-12)18-16(22)23-11-14-10-21(20-19-14)15-7-2-1-3-8-15/h1-10H,11H2,(H,18,22).
What are the key properties of (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate?
(1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate has a molecular weight of 328.76 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltriazol-4-yl)methyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 1478611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).