[4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate

C15H14N4O4S — CID 156521582

IUPAC[4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate
SMILESCOc1cccc(-n2cc(-c3ccc(OS(N)(=O)=O)cc3)nn2)c1
InChIInChI=1S/C15H14N4O4S/c1-22-14-4-2-3-12(9-14)19-10-15(17-18-19)11-5-7-13(8-6-11)23-24(16,20)21/h2-10H,1H3,(H2,16,20,21)
InChIKeyINFSMGODCHDPEW-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.53
Rot. Bonds5

About [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate

[4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate (PubChem CID 156521582) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate
PubChem CID156521582
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name[4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate
SMILESCOc1cccc(-n2cc(-c3ccc(OS(N)(=O)=O)cc3)nn2)c1
InChIInChI=1S/C15H14N4O4S/c1-22-14-4-2-3-12(9-14)19-10-15(17-18-19)11-5-7-13(8-6-11)23-24(16,20)21/h2-10H,1H3,(H2,16,20,21)
InChIKeyINFSMGODCHDPEW-UHFFFAOYSA-N
XLogP1.53
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate?
The IUPAC name of [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate (CID 156521582) is [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate?
The canonical SMILES for [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate is COc1cccc(-n2cc(-c3ccc(OS(N)(=O)=O)cc3)nn2)c1.
What is the InChIKey of [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate?
The InChIKey is INFSMGODCHDPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-22-14-4-2-3-12(9-14)19-10-15(17-18-19)11-5-7-13(8-6-11)23-24(16,20)21/h2-10H,1H3,(H2,16,20,21).
What are the key properties of [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate?
[4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate has a molecular weight of 346.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl] sulfamate is sourced from PubChem (CID 156521582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).