(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C12H12N4OS — CID 7896671

IUPAC(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCOc1ccc(-c2nc(S[C@@H](C)C#N)n[nH]2)cc1
InChIInChI=1S/C12H12N4OS/c1-8(7-13)18-12-14-11(15-16-12)9-3-5-10(17-2)6-4-9/h3-6,8H,1-2H3,(H,14,15,16)/t8-/m0/s1
InChIKeyLHQPNSQIHAFEBV-QMMMGPOBSA-N
MW260.32 g/mol
LogP2.48
Rot. Bonds4

About (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 7896671) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID7896671
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCOc1ccc(-c2nc(S[C@@H](C)C#N)n[nH]2)cc1
InChIInChI=1S/C12H12N4OS/c1-8(7-13)18-12-14-11(15-16-12)9-3-5-10(17-2)6-4-9/h3-6,8H,1-2H3,(H,14,15,16)/t8-/m0/s1
InChIKeyLHQPNSQIHAFEBV-QMMMGPOBSA-N
XLogP2.48
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
5-(4-methoxyphenyl)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1H-1,2,4-triazole
CID 8986062
(2R)-1-(4-tert-butylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7906381
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 7896650
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46623615
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
(2R)-N-(2-chloro-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 29332135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 7896671) is (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is COc1ccc(-c2nc(S[C@@H](C)C#N)n[nH]2)cc1.
What is the InChIKey of (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is LHQPNSQIHAFEBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-8(7-13)18-12-14-11(15-16-12)9-3-5-10(17-2)6-4-9/h3-6,8H,1-2H3,(H,14,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 260.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7896671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).