4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione

C16H13F2N3S — CID 59813116

IUPAC4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)c1n[nH]c(=S)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C16H13F2N3S/c17-14(18)15-19-20-16(22)21(15)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9,14H,5-6H2,(H,20,22)
InChIKeyINJZILJABTUGEM-UHFFFAOYSA-N
MW317.36 g/mol
LogP4.90
Rot. Bonds3

About 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione

4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 59813116) has the molecular formula C16H13F2N3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID59813116
Molecular FormulaC16H13F2N3S
Molecular Weight317.36 g/mol
Exact Mass317.08
IUPAC Name4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)c1n[nH]c(=S)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C16H13F2N3S/c17-14(18)15-19-20-16(22)21(15)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9,14H,5-6H2,(H,20,22)
InChIKeyINJZILJABTUGEM-UHFFFAOYSA-N
XLogP4.90
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 54.90
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-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (CID 59813116) is 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)c1n[nH]c(=S)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is INJZILJABTUGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3S/c17-14(18)15-19-20-16(22)21(15)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9,14H,5-6H2,(H,20,22).
What are the key properties of 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 317.36 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylnaphthalen-1-yl)-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 59813116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).