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

C11H12N4S2 — CID 7742536

IUPAC(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C11H12N4S2/c1-8(7-12)17-11-14-13-10(15(11)2)6-9-4-3-5-16-9/h3-5,8H,6H2,1-2H3
InChIKeyKPRYSFDWBGBTPZ-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.47
Rot. Bonds4

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

(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 7742536) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID7742536
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C11H12N4S2/c1-8(7-12)17-11-14-13-10(15(11)2)6-9-4-3-5-16-9/h3-5,8H,6H2,1-2H3
InChIKeyKPRYSFDWBGBTPZ-UHFFFAOYSA-N
XLogP2.47
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7278246
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7714545
N-carbamoyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16511422
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 130751902
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8881609
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952
(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180
(2S)-N-(2-methoxyethyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8941980
4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one
CID 136833006
(2S)-N-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7742421
3-cyclopropyl-5-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 7742536) is (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(Cc2cccs2)n1C.
What is the InChIKey of (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is KPRYSFDWBGBTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c1-8(7-12)17-11-14-13-10(15(11)2)6-9-4-3-5-16-9/h3-5,8H,6H2,1-2H3.
What are the key properties of (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 264.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7742536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).