(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

C17H16N4S2 — CID 34273250

IUPAC(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccs3)n2C)cc1
InChIInChI=1S/C17H16N4S2/c1-12-5-7-13(8-6-12)10-14(11-18)23-17-20-19-16(21(17)2)15-4-3-9-22-15/h3-9,14H,10H2,1-2H3/t14-/m0/s1
InChIKeyKSVUNMMQXQKGPU-AWEZNQCLSA-N
MW340.48 g/mol
LogP4.08
Rot. Bonds5

About (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 34273250) has the molecular formula C17H16N4S2 and a molecular weight of 340.48 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID34273250
Molecular FormulaC17H16N4S2
Molecular Weight340.48 g/mol
Exact Mass340.08
IUPAC Name(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccs3)n2C)cc1
InChIInChI=1S/C17H16N4S2/c1-12-5-7-13(8-6-12)10-14(11-18)23-17-20-19-16(21(17)2)15-4-3-9-22-15/h3-9,14H,10H2,1-2H3/t14-/m0/s1
InChIKeyKSVUNMMQXQKGPU-AWEZNQCLSA-N
XLogP4.08
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8522721
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8005939
(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8004015
(2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8522107
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
(2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile
CID 40952467
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46527863
2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole
CID 96529941
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 47145785
3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 119038956
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 4858632

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 34273250) is (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccs3)n2C)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is KSVUNMMQXQKGPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N4S2/c1-12-5-7-13(8-6-12)10-14(11-18)23-17-20-19-16(21(17)2)15-4-3-9-22-15/h3-9,14H,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 340.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 34273250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).