4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

C21H25N7S2 — CID 68891024

IUPAC4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCn1c(-c2ccccc2)n[nH]c1=S.Cn1c(SCCCN)nnc1-c1ccccc1
InChIInChI=1S/C12H16N4S.C9H9N3S/c1-16-11(10-6-3-2-4-7-10)14-15-12(16)17-9-5-8-13;1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-4,6-7H,5,8-9,13H2,1H3;2-6H,1H3,(H,11,13)
InChIKeySKGJSXKDSAKQMK-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.07
Rot. Bonds6

About 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (PubChem CID 68891024) has the molecular formula C21H25N7S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
PubChem CID68891024
Molecular FormulaC21H25N7S2
Molecular Weight439.61 g/mol
Exact Mass439.16
IUPAC Name4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCn1c(-c2ccccc2)n[nH]c1=S.Cn1c(SCCCN)nnc1-c1ccccc1
InChIInChI=1S/C12H16N4S.C9H9N3S/c1-16-11(10-6-3-2-4-7-10)14-15-12(16)17-9-5-8-13;1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-4,6-7H,5,8-9,13H2,1H3;2-6H,1H3,(H,11,13)
InChIKeySKGJSXKDSAKQMK-UHFFFAOYSA-N
XLogP4.07
TPSA90.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (CID 68891024) is 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is Cn1c(-c2ccccc2)n[nH]c1=S.Cn1c(SCCCN)nnc1-c1ccccc1.
What is the InChIKey of 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The InChIKey is SKGJSXKDSAKQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S.C9H9N3S/c1-16-11(10-6-3-2-4-7-10)14-15-12(16)17-9-5-8-13;1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-4,6-7H,5,8-9,13H2,1H3;2-6H,1H3,(H,11,13).
What are the key properties of 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine has a molecular weight of 439.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 68891024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).