3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine

C15H22N4OS — CID 654697

IUPAC3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
SMILESCCCOc1ccc(CSc2nnc(CCC)n2N)cc1
InChIInChI=1S/C15H22N4OS/c1-3-5-14-17-18-15(19(14)16)21-11-12-6-8-13(9-7-12)20-10-4-2/h6-9H,3-5,10-11,16H2,1-2H3
InChIKeyMNXHKYYKWFESGU-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.03
Rot. Bonds8

About 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine

3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine (PubChem CID 654697) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
PubChem CID654697
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
SMILESCCCOc1ccc(CSc2nnc(CCC)n2N)cc1
InChIInChI=1S/C15H22N4OS/c1-3-5-14-17-18-15(19(14)16)21-11-12-6-8-13(9-7-12)20-10-4-2/h6-9H,3-5,10-11,16H2,1-2H3
InChIKeyMNXHKYYKWFESGU-UHFFFAOYSA-N
XLogP3.03
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine (CID 654697) is 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine is CCCOc1ccc(CSc2nnc(CCC)n2N)cc1.
What is the InChIKey of 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The InChIKey is MNXHKYYKWFESGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-3-5-14-17-18-15(19(14)16)21-11-12-6-8-13(9-7-12)20-10-4-2/h6-9H,3-5,10-11,16H2,1-2H3.
What are the key properties of 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine has a molecular weight of 306.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 654697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).