4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione

C13H18N4S — CID 61411389

IUPAC4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)Cc2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C13H18N4S/c1-4-17-12(14-15-13(17)18)16(3)9-11-7-5-6-10(2)8-11/h5-8H,4,9H2,1-3H3,(H,15,18)
InChIKeyXNSSFUKBTLOIGP-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.91
Rot. Bonds4

About 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 61411389) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
PubChem CID61411389
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)Cc2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C13H18N4S/c1-4-17-12(14-15-13(17)18)16(3)9-11-7-5-6-10(2)8-11/h5-8H,4,9H2,1-3H3,(H,15,18)
InChIKeyXNSSFUKBTLOIGP-UHFFFAOYSA-N
XLogP2.91
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione (CID 61411389) is 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione is CCn1c(N(C)Cc2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XNSSFUKBTLOIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-4-17-12(14-15-13(17)18)16(3)9-11-7-5-6-10(2)8-11/h5-8H,4,9H2,1-3H3,(H,15,18).
What are the key properties of 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 262.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61411389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).