[2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate

C16H12ClN5O3S — CID 45141601

IUPAC[2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESN#Cc1cc(Cn2cncn2)ccc1-c1ccc(OS(N)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H12ClN5O3S/c17-15-6-12(2-4-16(15)25-26(19,23)24)14-3-1-11(5-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
InChIKeyJRACOXJZQQMSSK-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.10
Rot. Bonds5

About [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate

[2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (PubChem CID 45141601) has the molecular formula C16H12ClN5O3S and a molecular weight of 389.82 g/mol. Its IUPAC name is [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
PubChem CID45141601
Molecular FormulaC16H12ClN5O3S
Molecular Weight389.82 g/mol
Exact Mass389.03
IUPAC Name[2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESN#Cc1cc(Cn2cncn2)ccc1-c1ccc(OS(N)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H12ClN5O3S/c17-15-6-12(2-4-16(15)25-26(19,23)24)14-3-1-11(5-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
InChIKeyJRACOXJZQQMSSK-UHFFFAOYSA-N
XLogP2.10
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The IUPAC name of [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (CID 45141601) is [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.
What is the SMILES notation for [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The canonical SMILES for [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is N#Cc1cc(Cn2cncn2)ccc1-c1ccc(OS(N)(=O)=O)c(Cl)c1.
What is the InChIKey of [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The InChIKey is JRACOXJZQQMSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3S/c17-15-6-12(2-4-16(15)25-26(19,23)24)14-3-1-11(5-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24).
What are the key properties of [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
[2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate has a molecular weight of 389.82 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is sourced from PubChem (CID 45141601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).