(4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone

C16H13ClF3N5OS — CID 2745020

IUPAC(4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone
SMILESCc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C16H13ClF3N5OS/c1-8-12(27-15-22-21-14(24(15)3)16(18,19)20)9(2)25(23-8)13(26)10-4-6-11(17)7-5-10/h4-7H,1-3H3
InChIKeyNXYIRCVORAGIKY-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.14
Rot. Bonds3

About (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone

(4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone (PubChem CID 2745020) has the molecular formula C16H13ClF3N5OS and a molecular weight of 415.83 g/mol. Its IUPAC name is (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone
PubChem CID2745020
Molecular FormulaC16H13ClF3N5OS
Molecular Weight415.83 g/mol
Exact Mass415.05
IUPAC Name(4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone
SMILESCc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C16H13ClF3N5OS/c1-8-12(27-15-22-21-14(24(15)3)16(18,19)20)9(2)25(23-8)13(26)10-4-6-11(17)7-5-10/h4-7H,1-3H3
InChIKeyNXYIRCVORAGIKY-UHFFFAOYSA-N
XLogP4.14
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone (CID 2745020) is (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone is Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1nnc(C(F)(F)F)n1C.
What is the InChIKey of (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone?
The InChIKey is NXYIRCVORAGIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5OS/c1-8-12(27-15-22-21-14(24(15)3)16(18,19)20)9(2)25(23-8)13(26)10-4-6-11(17)7-5-10/h4-7H,1-3H3.
What are the key properties of (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone?
(4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone has a molecular weight of 415.83 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3,5-dimethyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrazol-1-yl]methanone is sourced from PubChem (CID 2745020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).