3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile

C8H12N4S — CID 104603117

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCCC(CC#N)Sc1ncnn1C
InChIInChI=1S/C8H12N4S/c1-3-7(4-5-9)13-8-10-6-11-12(8)2/h6-7H,3-4H2,1-2H3
InChIKeyRNMORZGZPNMXGH-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.60
Rot. Bonds4

About 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (PubChem CID 104603117) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
PubChem CID104603117
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCCC(CC#N)Sc1ncnn1C
InChIInChI=1S/C8H12N4S/c1-3-7(4-5-9)13-8-10-6-11-12(8)2/h6-7H,3-4H2,1-2H3
InChIKeyRNMORZGZPNMXGH-UHFFFAOYSA-N
XLogP1.60
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (CID 104603117) is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is CCC(CC#N)Sc1ncnn1C.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The InChIKey is RNMORZGZPNMXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-3-7(4-5-9)13-8-10-6-11-12(8)2/h6-7H,3-4H2,1-2H3.
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile has a molecular weight of 196.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 104603117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).