(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C17H13F2N5S2 — CID 9140761

IUPAC(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C17H13F2N5S2/c1-11(9-20)25-17-23-22-15(12-3-2-8-21-10-12)24(17)13-4-6-14(7-5-13)26-16(18)19/h2-8,10-11,16H,1H3
InChIKeyILDJNEHRLDPWDJ-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.65
Rot. Bonds6

About (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 9140761) has the molecular formula C17H13F2N5S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID9140761
Molecular FormulaC17H13F2N5S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Name(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C17H13F2N5S2/c1-11(9-20)25-17-23-22-15(12-3-2-8-21-10-12)24(17)13-4-6-14(7-5-13)26-16(18)19/h2-8,10-11,16H,1H3
InChIKeyILDJNEHRLDPWDJ-UHFFFAOYSA-N
XLogP4.65
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile 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

2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16538417
(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7225185
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51140833
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168613
(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 23306337
2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 5092468
(2R)-2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7275176
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 648827
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78582997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 9140761) is (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1.
What is the InChIKey of (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is ILDJNEHRLDPWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5S2/c1-11(9-20)25-17-23-22-15(12-3-2-8-21-10-12)24(17)13-4-6-14(7-5-13)26-16(18)19/h2-8,10-11,16H,1H3.
What are the key properties of (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 389.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 9140761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).