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

C14H17N3S — CID 7021654

IUPAC4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c([C@@H]2C[C@H]2c2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C14H17N3S/c1-3-17-13(15-16-14(17)18)12-8-11(12)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyGUVZGKRXASSIMU-NWDGAFQWSA-N
MW259.38 g/mol
LogP3.54
Rot. Bonds3

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

4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 7021654) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID7021654
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c([C@@H]2C[C@H]2c2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C14H17N3S/c1-3-17-13(15-16-14(17)18)12-8-11(12)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyGUVZGKRXASSIMU-NWDGAFQWSA-N
XLogP3.54
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.54
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-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (CID 7021654) is 4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is CCn1c([C@@H]2C[C@H]2c2ccc(C)cc2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GUVZGKRXASSIMU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-17-13(15-16-14(17)18)12-8-11(12)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,16,18)/t11-,12+/m0/s1.
What are the key properties of 4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 259.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7021654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).