[2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate

C16H12ClN5O3S — CID 24901646

IUPAC[2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESN#Cc1ccc(C(c2ccc(OS(N)(=O)=O)c(Cl)c2)n2cncn2)cc1
InChIInChI=1S/C16H12ClN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)
InChIKeyKFYVHFCQRAUDFM-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.02
Rot. Bonds5

About [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate

[2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (PubChem CID 24901646) has the molecular formula C16H12ClN5O3S and a molecular weight of 389.82 g/mol. Its IUPAC name is [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
PubChem CID24901646
Molecular FormulaC16H12ClN5O3S
Molecular Weight389.82 g/mol
Exact Mass389.03
IUPAC Name[2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESN#Cc1ccc(C(c2ccc(OS(N)(=O)=O)c(Cl)c2)n2cncn2)cc1
InChIInChI=1S/C16H12ClN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)
InChIKeyKFYVHFCQRAUDFM-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The IUPAC name of [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (CID 24901646) is [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is N#Cc1ccc(C(c2ccc(OS(N)(=O)=O)c(Cl)c2)n2cncn2)cc1.
What is the InChIKey of [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The InChIKey is KFYVHFCQRAUDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24).
What are the key properties of [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
[2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate has a molecular weight of 389.82 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 24901646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).