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

C16H12BrN5O3S — CID 24901649

IUPAC[2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESN#Cc1ccc([C@@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIInChI=1S/C16H12BrN5O3S/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)/t16-/m0/s1
InChIKeySGRBZPZPWNVVPZ-INIZCTEOSA-N
MW434.28 g/mol
LogP2.13
Rot. Bonds5

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

[2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (PubChem CID 24901649) has the molecular formula C16H12BrN5O3S and a molecular weight of 434.28 g/mol. Its IUPAC name is [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
PubChem CID24901649
Molecular FormulaC16H12BrN5O3S
Molecular Weight434.28 g/mol
Exact Mass432.98
IUPAC Name[2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESN#Cc1ccc([C@@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIInChI=1S/C16H12BrN5O3S/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)/t16-/m0/s1
InChIKeySGRBZPZPWNVVPZ-INIZCTEOSA-N
XLogP2.13
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 4369414
CID 4369414
CID 24901655
CID 24901655
CID 15949288
CID 15949288
CID 21976856
CID 21976856
CID 21976892
CID 21976892
CID 15079867
CID 15079867
CID 24901645
CID 24901645
CID 24901647
CID 24901647
CID 24901648
CID 24901648
CID 24901654
CID 24901654
CID 24901656
CID 24901656
CID 76186646
CID 76186646

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The IUPAC name of [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (CID 24901649) is [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is N#Cc1ccc([C@@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1.
What is the InChIKey of [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The InChIKey is SGRBZPZPWNVVPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12BrN5O3S/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)/t16-/m0/s1.
What are the key properties of [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
[2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate has a molecular weight of 434.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(S)-(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 24901649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).