3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C15H22N4OS — CID 2901492

IUPAC3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCc2ccc(OCC)cc2)n1N
InChIInChI=1S/C15H22N4OS/c1-3-5-6-14-17-18-15(19(14)16)21-11-12-7-9-13(10-8-12)20-4-2/h7-10H,3-6,11,16H2,1-2H3
InChIKeyNTIPEWMDIJWCEZ-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.03
Rot. Bonds8

About 3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2901492) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2901492
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCc2ccc(OCC)cc2)n1N
InChIInChI=1S/C15H22N4OS/c1-3-5-6-14-17-18-15(19(14)16)21-11-12-7-9-13(10-8-12)20-4-2/h7-10H,3-6,11,16H2,1-2H3
InChIKeyNTIPEWMDIJWCEZ-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-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2901492) is 3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCCCc1nnc(SCc2ccc(OCC)cc2)n1N.
What is the InChIKey of 3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is NTIPEWMDIJWCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-3-5-6-14-17-18-15(19(14)16)21-11-12-7-9-13(10-8-12)20-4-2/h7-10H,3-6,11,16H2,1-2H3.
What are the key properties of 3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-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-butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2901492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).