4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione

C14H10ClF3N4S — CID 110208912

IUPAC4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10ClF3N4S/c1-21-6-10(11(7-21)14(16,17)18)12-19-20-13(23)22(12)9-4-2-8(15)3-5-9/h2-7H,1H3,(H,20,23)
InChIKeyOKEOSMJIDDKEHV-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.61
Rot. Bonds2

About 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione

4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 110208912) has the molecular formula C14H10ClF3N4S and a molecular weight of 358.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID110208912
Molecular FormulaC14H10ClF3N4S
Molecular Weight358.78 g/mol
Exact Mass358.03
IUPAC Name4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10ClF3N4S/c1-21-6-10(11(7-21)14(16,17)18)12-19-20-13(23)22(12)9-4-2-8(15)3-5-9/h2-7H,1H3,(H,20,23)
InChIKeyOKEOSMJIDDKEHV-UHFFFAOYSA-N
XLogP4.61
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.61
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-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione (CID 110208912) is 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione is Cn1cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is OKEOSMJIDDKEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4S/c1-21-6-10(11(7-21)14(16,17)18)12-19-20-13(23)22(12)9-4-2-8(15)3-5-9/h2-7H,1H3,(H,20,23).
What are the key properties of 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 358.78 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110208912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).