[4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate

C18H17N5O3S — CID 45140954

IUPAC[4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc(-c2cc(Cn3cncn3)ccc2C#N)cc1
InChIInChI=1S/C18H17N5O3S/c1-22(2)27(24,25)26-17-7-5-15(6-8-17)18-9-14(3-4-16(18)10-19)11-23-13-20-12-21-23/h3-9,12-13H,11H2,1-2H3
InChIKeyLQUJSUNXRHKXDU-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.05
Rot. Bonds6

About [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate

[4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate (PubChem CID 45140954) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate
PubChem CID45140954
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name[4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc(-c2cc(Cn3cncn3)ccc2C#N)cc1
InChIInChI=1S/C18H17N5O3S/c1-22(2)27(24,25)26-17-7-5-15(6-8-17)18-9-14(3-4-16(18)10-19)11-23-13-20-12-21-23/h3-9,12-13H,11H2,1-2H3
InChIKeyLQUJSUNXRHKXDU-UHFFFAOYSA-N
XLogP2.05
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Chloro-2'-Cyano-5'-(1h-1,2,4-Triazol-1-Ylmethyl)biphenyl-4-Yl Sulfamate
CID 44521066
5-((1H-1,2,4-triazol-1-yl)methyl)-4'-hydroxybiphenyl-2-carbonitrile
CID 23585722
5''-((1H-1,2,4-triazol-1-yl)methyl)-4-chloro-2''-cyanobiphenyl-3-yl sulfamate
CID 45141154
[2-Chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 45141604
4-[(4-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 15079867
{4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901645
[2-Bromo-4-[2-(4-cyanophenyl)-2-(1,2,4-triazol-1-yl)ethyl]phenyl] sulfamate
CID 76186646
[2-Bromo-4-[3-(4-cyanophenyl)-3-(1,2,4-triazol-1-yl)propyl]phenyl] sulfamate
CID 122192361
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
4-[3-(1,2,4-Triazol-1-ylmethyl)phenyl]phenol
CID 23585512

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate?
The IUPAC name of [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate (CID 45140954) is [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate.
What is the SMILES notation for [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate?
The canonical SMILES for [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1ccc(-c2cc(Cn3cncn3)ccc2C#N)cc1.
What is the InChIKey of [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate?
The InChIKey is LQUJSUNXRHKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-22(2)27(24,25)26-17-7-5-15(6-8-17)18-9-14(3-4-16(18)10-19)11-23-13-20-12-21-23/h3-9,12-13H,11H2,1-2H3.
What are the key properties of [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate?
[4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate has a molecular weight of 383.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 45140954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).