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

C16H13N5O3S — CID 24901645

IUPAC[4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESN#Cc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIInChI=1S/C16H13N5O3S/c17-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(8-6-14)24-25(18,22)23/h1-8,10-11,16H,(H2,18,22,23)
InChIKeyUXGGCNNPHVIMSO-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.37
Rot. Bonds5

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

[4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (PubChem CID 24901645) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
PubChem CID24901645
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name[4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESN#Cc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIInChI=1S/C16H13N5O3S/c17-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(8-6-14)24-25(18,22)23/h1-8,10-11,16H,(H2,18,22,23)
InChIKeyUXGGCNNPHVIMSO-UHFFFAOYSA-N
XLogP1.37
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The IUPAC name of [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (CID 24901645) is [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is N#Cc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1.
What is the InChIKey of [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The InChIKey is UXGGCNNPHVIMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c17-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(8-6-14)24-25(18,22)23/h1-8,10-11,16H,(H2,18,22,23).
What are the key properties of [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
[4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate has a molecular weight of 355.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 24901645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).