4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione

C17H14ClN3S — CID 6546218

IUPAC4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C17H14ClN3S/c18-14-8-4-5-9-15(14)21-16(19-20-17(21)22)13-10-12(13)11-6-2-1-3-7-11/h1-9,12-13H,10H2,(H,20,22)/t12-,13+/m0/s1
InChIKeyMXSIORKOPSDDFW-QWHCGFSZSA-N
MW327.84 g/mol
LogP4.85
Rot. Bonds3

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

4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 6546218) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID6546218
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC Name4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C17H14ClN3S/c18-14-8-4-5-9-15(14)21-16(19-20-17(21)22)13-10-12(13)11-6-2-1-3-7-11/h1-9,12-13H,10H2,(H,20,22)/t12-,13+/m0/s1
InChIKeyMXSIORKOPSDDFW-QWHCGFSZSA-N
XLogP4.85
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.85
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-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione (CID 6546218) is 4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MXSIORKOPSDDFW-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H14ClN3S/c18-14-8-4-5-9-15(14)21-16(19-20-17(21)22)13-10-12(13)11-6-2-1-3-7-11/h1-9,12-13H,10H2,(H,20,22)/t12-,13+/m0/s1.
What are the key properties of 4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione?
4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 327.84 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6546218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).