(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile

C13H14N4S2 — CID 8878982

IUPAC(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C13H14N4S2/c1-9(7-14)8-19-13-16-15-12(11-3-2-6-18-11)17(13)10-4-5-10/h2-3,6,9-10H,4-5,8H2,1H3/t9-/m0/s1
InChIKeyPMVZMLVRPZBXFN-VIFPVBQESA-N
MW290.42 g/mol
LogP3.59
Rot. Bonds5

About (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile

(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile (PubChem CID 8878982) has the molecular formula C13H14N4S2 and a molecular weight of 290.42 g/mol. Its IUPAC name is (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile
PubChem CID8878982
Molecular FormulaC13H14N4S2
Molecular Weight290.42 g/mol
Exact Mass290.07
IUPAC Name(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C13H14N4S2/c1-9(7-14)8-19-13-16-15-12(11-3-2-6-18-11)17(13)10-4-5-10/h2-3,6,9-10H,4-5,8H2,1H3/t9-/m0/s1
InChIKeyPMVZMLVRPZBXFN-VIFPVBQESA-N
XLogP3.59
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8878980
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 60598267
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7649164
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 7649343
2-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylacetamide
CID 8644872
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 9383127
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 8879020
N-tert-butyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649065
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 41235221
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 9321523
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 8878762

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile (CID 8878982) is (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile is C[C@@H](C#N)CSc1nnc(-c2cccs2)n1C1CC1.
What is the InChIKey of (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile?
The InChIKey is PMVZMLVRPZBXFN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N4S2/c1-9(7-14)8-19-13-16-15-12(11-3-2-6-18-11)17(13)10-4-5-10/h2-3,6,9-10H,4-5,8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile?
(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile has a molecular weight of 290.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile is sourced from PubChem (CID 8878982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).