[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate

C17H16N6O4S — CID 16749337

IUPAC[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OS(N)(=O)=O
InChIInChI=1S/C17H16N6O4S/c1-26-17-8-14(4-7-16(17)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25)
InChIKeyWGOHCQJWHOBZSW-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.21
Rot. Bonds7

About [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate

[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate (PubChem CID 16749337) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate
PubChem CID16749337
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OS(N)(=O)=O
InChIInChI=1S/C17H16N6O4S/c1-26-17-8-14(4-7-16(17)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25)
InChIKeyWGOHCQJWHOBZSW-UHFFFAOYSA-N
XLogP1.21
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate?
The IUPAC name of [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate (CID 16749337) is [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate.
What is the SMILES notation for [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate?
The canonical SMILES for [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate is COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OS(N)(=O)=O.
What is the InChIKey of [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate?
The InChIKey is WGOHCQJWHOBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-26-17-8-14(4-7-16(17)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25).
What are the key properties of [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate?
[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate has a molecular weight of 400.42 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-methoxyphenyl] sulfamate is sourced from PubChem (CID 16749337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).