(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile

C15H16N6S — CID 95168422

IUPAC(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
SMILESCCn1c(SC[C@@H](C#N)CCC#N)nnc1-c1ccncc1
InChIInChI=1S/C15H16N6S/c1-2-21-14(13-5-8-18-9-6-13)19-20-15(21)22-11-12(10-17)4-3-7-16/h5-6,8-9,12H,2-4,11H2,1H3/t12-/m1/s1
InChIKeyFKAFKMJLHACXKM-GFCCVEGCSA-N
MW312.40 g/mol
LogP2.90
Rot. Bonds7

About (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile

(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (PubChem CID 95168422) has the molecular formula C15H16N6S and a molecular weight of 312.40 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
PubChem CID95168422
Molecular FormulaC15H16N6S
Molecular Weight312.40 g/mol
Exact Mass312.12
IUPAC Name(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
SMILESCCn1c(SC[C@@H](C#N)CCC#N)nnc1-c1ccncc1
InChIInChI=1S/C15H16N6S/c1-2-21-14(13-5-8-18-9-6-13)19-20-15(21)22-11-12(10-17)4-3-7-16/h5-6,8-9,12H,2-4,11H2,1H3/t12-/m1/s1
InChIKeyFKAFKMJLHACXKM-GFCCVEGCSA-N
XLogP2.90
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 125142433
methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 134040135
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
N-carbamoyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618664
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-amine
CID 38862851
(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile
CID 95172068
N,N-bis(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239859

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The IUPAC name of (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (CID 95168422) is (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The canonical SMILES for (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile is CCn1c(SC[C@@H](C#N)CCC#N)nnc1-c1ccncc1.
What is the InChIKey of (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
The InChIKey is FKAFKMJLHACXKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N6S/c1-2-21-14(13-5-8-18-9-6-13)19-20-15(21)22-11-12(10-17)4-3-7-16/h5-6,8-9,12H,2-4,11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile?
(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile has a molecular weight of 312.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile is sourced from PubChem (CID 95168422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).