[2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate

C19H18ClN5O3S — CID 45141604

IUPAC[2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIInChI=1S/C19H18ClN5O3S/c1-19(2,10-21)16-6-13(9-25-12-23-11-24-25)5-15(7-16)14-3-4-18(17(20)8-14)28-29(22,26)27/h3-8,11-12H,9H2,1-2H3,(H2,22,26,27)
InChIKeyJMRONYPAIQLMMT-UHFFFAOYSA-N
MW431.91 g/mol
LogP3.03
Rot. Bonds6

About [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate

[2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (PubChem CID 45141604) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
PubChem CID45141604
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC Name[2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIInChI=1S/C19H18ClN5O3S/c1-19(2,10-21)16-6-13(9-25-12-23-11-24-25)5-15(7-16)14-3-4-18(17(20)8-14)28-29(22,26)27/h3-8,11-12H,9H2,1-2H3,(H2,22,26,27)
InChIKeyJMRONYPAIQLMMT-UHFFFAOYSA-N
XLogP3.03
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-((1H-1,2,4-triazol-1-yl)methyl)-3''-chloro-4''-hydroxybiphenyl-2-carbonitrile
CID 23585720
3-Chloro-2'-Cyano-5'-(1h-1,2,4-Triazol-1-Ylmethyl)biphenyl-4-Yl Sulfamate
CID 44521066
2-[3-(3-Chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 23585723
5'-((1H-1,2,4-triazol-1-yl)methyl)-2'-cyanobiphenyl-4-yl dimethylsulfamate
CID 45140954
5''-((1H-1,2,4-triazol-1-yl)methyl)-4-chloro-2''-cyanobiphenyl-3-yl sulfamate
CID 45141154
6-((1H-1,2,4-triazol-1-yl)methyl)-3''-chloro-4''-hydroxybiphenyl-3-carbonitrile
CID 45141602
{2-chloro-4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901646
3''-((1H-1,2,4-triazol-1-yl)methyl)-4''-cyanobiphenyl-4-yl sulfamate
CID 11581191
[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate
CID 11633212
[4-[3-(2-Cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 11654142
3''-((1H-1,2,4-triazol-1-yl)methyl)-3-chlorobiphenyl-4-yl sulfamate
CID 16126879
3''-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-4-yl sulfamate
CID 23585518

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The IUPAC name of [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (CID 45141604) is [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.
What is the SMILES notation for [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The canonical SMILES for [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1.
What is the InChIKey of [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The InChIKey is JMRONYPAIQLMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-19(2,10-21)16-6-13(9-25-12-23-11-24-25)5-15(7-16)14-3-4-18(17(20)8-14)28-29(22,26)27/h3-8,11-12H,9H2,1-2H3,(H2,22,26,27).
What are the key properties of [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
[2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate has a molecular weight of 431.91 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is sourced from PubChem (CID 45141604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).