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

C16H22N4S — CID 61411801

IUPAC4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1CN(C)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C16H22N4S/c1-12-7-3-4-8-13(12)11-19(2)15-17-18-16(21)20(15)14-9-5-6-10-14/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,18,21)
InChIKeyQLRQQSPQFJSMAO-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.00
Rot. Bonds4

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

4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 61411801) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
PubChem CID61411801
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1CN(C)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C16H22N4S/c1-12-7-3-4-8-13(12)11-19(2)15-17-18-16(21)20(15)14-9-5-6-10-14/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,18,21)
InChIKeyQLRQQSPQFJSMAO-UHFFFAOYSA-N
XLogP4.00
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.00
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-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione (CID 61411801) is 4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione is Cc1ccccc1CN(C)c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QLRQQSPQFJSMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-12-7-3-4-8-13(12)11-19(2)15-17-18-16(21)20(15)14-9-5-6-10-14/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,18,21).
What are the key properties of 4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 302.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61411801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).