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

C8H12N4S — CID 130751902

IUPAC2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCc1nnc(SC(C)C#N)n1C
InChIInChI=1S/C8H12N4S/c1-4-7-10-11-8(12(7)3)13-6(2)5-9/h6H,4H2,1-3H3
InChIKeyXJHTWNFMWNCVTA-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.38
Rot. Bonds3

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

2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 130751902) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID130751902
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCc1nnc(SC(C)C#N)n1C
InChIInChI=1S/C8H12N4S/c1-4-7-10-11-8(12(7)3)13-6(2)5-9/h6H,4H2,1-3H3
InChIKeyXJHTWNFMWNCVTA-UHFFFAOYSA-N
XLogP1.38
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7714545
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 60626148
(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7742536
3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
CID 84588983
3-(ethoxymethylsulfanyl)-5-ethyl-4-methyl-1,2,4-triazole
CID 100686943
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2603221
3,5-diethyl-4-methyl-1,2,4-triazole
CID 59273822
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7897332
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 51108121
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 9378605
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 46548114

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 130751902) is 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is CCc1nnc(SC(C)C#N)n1C.
What is the InChIKey of 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is XJHTWNFMWNCVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-4-7-10-11-8(12(7)3)13-6(2)5-9/h6H,4H2,1-3H3.
What are the key properties of 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 196.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 130751902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).