N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine

C16H22N4OS — CID 139016746

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(SCCNc2n[nH]c(C3CCOCC3)n2)cc1
InChIInChI=1S/C16H22N4OS/c1-12-2-4-14(5-3-12)22-11-8-17-16-18-15(19-20-16)13-6-9-21-10-7-13/h2-5,13H,6-11H2,1H3,(H2,17,18,19,20)
InChIKeyQETLYQNRPCXZSO-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine

N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 139016746) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID139016746
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(SCCNc2n[nH]c(C3CCOCC3)n2)cc1
InChIInChI=1S/C16H22N4OS/c1-12-2-4-14(5-3-12)22-11-8-17-16-18-15(19-20-16)13-6-9-21-10-7-13/h2-5,13H,6-11H2,1H3,(H2,17,18,19,20)
InChIKeyQETLYQNRPCXZSO-UHFFFAOYSA-N
XLogP3.21
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine (CID 139016746) is N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine is Cc1ccc(SCCNc2n[nH]c(C3CCOCC3)n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is QETLYQNRPCXZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-2-4-14(5-3-12)22-11-8-17-16-18-15(19-20-16)13-6-9-21-10-7-13/h2-5,13H,6-11H2,1H3,(H2,17,18,19,20).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 318.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 139016746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).