4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H21N3S — CID 2424062

IUPAC4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C16H21N3S/c1-11-6-5-8-13(10-11)15-17-18-16(20)19(15)14-9-4-3-7-12(14)2/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3,(H,18,20)/t12-,14-/m1/s1
InChIKeyLPNCAQYNYHSUOT-TZMCWYRMSA-N
MW287.43 g/mol
LogP4.67
Rot. Bonds2

About 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2424062) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2424062
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C16H21N3S/c1-11-6-5-8-13(10-11)15-17-18-16(20)19(15)14-9-4-3-7-12(14)2/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3,(H,18,20)/t12-,14-/m1/s1
InChIKeyLPNCAQYNYHSUOT-TZMCWYRMSA-N
XLogP4.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 2424062) is 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2[C@@H]2CCCC[C@H]2C)c1.
What is the InChIKey of 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LPNCAQYNYHSUOT-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11-6-5-8-13(10-11)15-17-18-16(20)19(15)14-9-4-3-7-12(14)2/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3,(H,18,20)/t12-,14-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 287.43 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2424062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).