[2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid

C16H12ClN5O3S — CID 90925686

IUPAC[2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid
SMILESN#Cc1ccc(Cn2cncn2)c(-c2ccc(NS(=O)(=O)O)c(Cl)c2)c1
InChIInChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)21-26(23,24)25)14-5-11(7-18)1-2-13(14)8-22-10-19-9-20-22/h1-6,9-10,21H,8H2,(H,23,24,25)
InChIKeyZNZRALOKTVCIGU-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.73
Rot. Bonds5

About [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid

[2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid (PubChem CID 90925686) has the molecular formula C16H12ClN5O3S and a molecular weight of 389.82 g/mol. Its IUPAC name is [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid
PubChem CID90925686
Molecular FormulaC16H12ClN5O3S
Molecular Weight389.82 g/mol
Exact Mass389.03
IUPAC Name[2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid
SMILESN#Cc1ccc(Cn2cncn2)c(-c2ccc(NS(=O)(=O)O)c(Cl)c2)c1
InChIInChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)21-26(23,24)25)14-5-11(7-18)1-2-13(14)8-22-10-19-9-20-22/h1-6,9-10,21H,8H2,(H,23,24,25)
InChIKeyZNZRALOKTVCIGU-UHFFFAOYSA-N
XLogP2.73
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid?
The IUPAC name of [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid (CID 90925686) is [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid.
What is the SMILES notation for [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid?
The canonical SMILES for [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid is N#Cc1ccc(Cn2cncn2)c(-c2ccc(NS(=O)(=O)O)c(Cl)c2)c1.
What is the InChIKey of [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid?
The InChIKey is ZNZRALOKTVCIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)21-26(23,24)25)14-5-11(7-18)1-2-13(14)8-22-10-19-9-20-22/h1-6,9-10,21H,8H2,(H,23,24,25).
What are the key properties of [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid?
[2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid has a molecular weight of 389.82 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid is sourced from PubChem (CID 90925686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).