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

C18H25N5OS — CID 2496618

IUPAC3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile
SMILESCCCCn1c(-c2ccc(OC)cc2)nn(CN(C)CCC#N)c1=S
InChIInChI=1S/C18H25N5OS/c1-4-5-13-22-17(15-7-9-16(24-3)10-8-15)20-23(18(22)25)14-21(2)12-6-11-19/h7-10H,4-6,12-14H2,1-3H3
InChIKeyDNVIPLXGUUFGAS-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.69
Rot. Bonds9

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

3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile (PubChem CID 2496618) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile
PubChem CID2496618
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile
SMILESCCCCn1c(-c2ccc(OC)cc2)nn(CN(C)CCC#N)c1=S
InChIInChI=1S/C18H25N5OS/c1-4-5-13-22-17(15-7-9-16(24-3)10-8-15)20-23(18(22)25)14-21(2)12-6-11-19/h7-10H,4-6,12-14H2,1-3H3
InChIKeyDNVIPLXGUUFGAS-UHFFFAOYSA-N
XLogP3.69
TPSA59.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile?
The IUPAC name of 3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile (CID 2496618) is 3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile is CCCCn1c(-c2ccc(OC)cc2)nn(CN(C)CCC#N)c1=S.
What is the InChIKey of 3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile?
The InChIKey is DNVIPLXGUUFGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-4-5-13-22-17(15-7-9-16(24-3)10-8-15)20-23(18(22)25)14-21(2)12-6-11-19/h7-10H,4-6,12-14H2,1-3H3.
What are the key properties of 3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile?
3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile has a molecular weight of 359.50 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile is sourced from PubChem (CID 2496618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).