3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile

C10H17N5S — CID 16767818

IUPAC3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile
SMILESCCCCn1c(N(C)CCC#N)n[nH]c1=S
InChIInChI=1S/C10H17N5S/c1-3-4-8-15-9(12-13-10(15)16)14(2)7-5-6-11/h3-5,7-8H2,1-2H3,(H,13,16)
InChIKeyNQHPZQUGABMVIA-UHFFFAOYSA-N
MW239.35 g/mol
LogP2.09
Rot. Bonds6

About 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile

3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile (PubChem CID 16767818) has the molecular formula C10H17N5S and a molecular weight of 239.35 g/mol. Its IUPAC name is 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile
PubChem CID16767818
Molecular FormulaC10H17N5S
Molecular Weight239.35 g/mol
Exact Mass239.12
IUPAC Name3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile
SMILESCCCCn1c(N(C)CCC#N)n[nH]c1=S
InChIInChI=1S/C10H17N5S/c1-3-4-8-15-9(12-13-10(15)16)14(2)7-5-6-11/h3-5,7-8H2,1-2H3,(H,13,16)
InChIKeyNQHPZQUGABMVIA-UHFFFAOYSA-N
XLogP2.09
TPSA60.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile (CID 16767818) is 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile is CCCCn1c(N(C)CCC#N)n[nH]c1=S.
What is the InChIKey of 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile?
The InChIKey is NQHPZQUGABMVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5S/c1-3-4-8-15-9(12-13-10(15)16)14(2)7-5-6-11/h3-5,7-8H2,1-2H3,(H,13,16).
What are the key properties of 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile?
3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile has a molecular weight of 239.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile is sourced from PubChem (CID 16767818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).