2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C8H13N5S — CID 63313826

IUPAC2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCCn1c(CN)nnc1SCC#N
InChIInChI=1S/C8H13N5S/c1-2-4-13-7(6-10)11-12-8(13)14-5-3-9/h2,4-6,10H2,1H3
InChIKeyHFKWSZWAATYJQY-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.76
Rot. Bonds5

About 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 63313826) has the molecular formula C8H13N5S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID63313826
Molecular FormulaC8H13N5S
Molecular Weight211.29 g/mol
Exact Mass211.09
IUPAC Name2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCCn1c(CN)nnc1SCC#N
InChIInChI=1S/C8H13N5S/c1-2-4-13-7(6-10)11-12-8(13)14-5-3-9/h2,4-6,10H2,1H3
InChIKeyHFKWSZWAATYJQY-UHFFFAOYSA-N
XLogP0.76
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63314004
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79222517
[5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63313782
2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 9145929
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 63313687
[5-[(6-methyl-2-pyridinyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79267356
[5-[(1-ethylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 55205251
[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314105
[5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63313830
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 63313784

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 63313826) is 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is CCCn1c(CN)nnc1SCC#N.
What is the InChIKey of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is HFKWSZWAATYJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5S/c1-2-4-13-7(6-10)11-12-8(13)14-5-3-9/h2,4-6,10H2,1H3.
What are the key properties of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 211.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 63313826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).