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

C16H14N4S2 — CID 8522721

IUPAC(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1ccc(C[C@H](C#N)Sc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C16H14N4S2/c1-11-4-6-12(7-5-11)9-13(10-17)22-16-18-15(19-20-16)14-3-2-8-21-14/h2-8,13H,9H2,1H3,(H,18,19,20)/t13-/m1/s1
InChIKeyLIAAPDDCPSUVTH-CYBMUJFWSA-N
MW326.45 g/mol
LogP4.07
Rot. Bonds5

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

(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 8522721) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID8522721
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1ccc(C[C@H](C#N)Sc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C16H14N4S2/c1-11-4-6-12(7-5-11)9-13(10-17)22-16-18-15(19-20-16)14-3-2-8-21-14/h2-8,13H,9H2,1H3,(H,18,19,20)/t13-/m1/s1
InChIKeyLIAAPDDCPSUVTH-CYBMUJFWSA-N
XLogP4.07
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile with MolForge

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Related Compounds

(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8536427
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 45352907
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 34273250
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
3-[(3-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857275
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42968926
6-methyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]quinazoline
CID 133426529
(2R)-3-(4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanenitrile
CID 40952467
3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857174
3-[(2-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857218

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 8522721) is (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is Cc1ccc(C[C@H](C#N)Sc2n[nH]c(-c3cccs3)n2)cc1.
What is the InChIKey of (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is LIAAPDDCPSUVTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-11-4-6-12(7-5-11)9-13(10-17)22-16-18-15(19-20-16)14-3-2-8-21-14/h2-8,13H,9H2,1H3,(H,18,19,20)/t13-/m1/s1.
What are the key properties of (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 326.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 8522721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).