(2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile

C14H13N5S — CID 95289083

IUPAC(2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C14H13N5S/c15-8-4-5-12(9-16)10-20-14-17-11-19(18-14)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,10H2/t12-/m0/s1
InChIKeyQKYWQLVRKZBKKJ-LBPRGKRZSA-N
MW283.36 g/mol
LogP2.80
Rot. Bonds6

About (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile

(2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (PubChem CID 95289083) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
PubChem CID95289083
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name(2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C14H13N5S/c15-8-4-5-12(9-16)10-20-14-17-11-19(18-14)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,10H2/t12-/m0/s1
InChIKeyQKYWQLVRKZBKKJ-LBPRGKRZSA-N
XLogP2.80
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The IUPAC name of (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (CID 95289083) is (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile is N#CCC[C@@H](C#N)CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The InChIKey is QKYWQLVRKZBKKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13N5S/c15-8-4-5-12(9-16)10-20-14-17-11-19(18-14)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,10H2/t12-/m0/s1.
What are the key properties of (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
(2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile has a molecular weight of 283.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile is sourced from PubChem (CID 95289083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).