(4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone

C12H11ClFN3O — CID 112744715

IUPAC(4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone
SMILESCCCn1ncnc1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11ClFN3O/c1-2-5-17-12(15-7-16-17)11(18)8-3-4-9(13)10(14)6-8/h3-4,6-7H,2,5H2,1H3
InChIKeyRYRFFQYMZAMIOT-UHFFFAOYSA-N
MW267.69 g/mol
LogP2.71
Rot. Bonds4

About (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone

(4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone (PubChem CID 112744715) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone
PubChem CID112744715
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name(4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone
SMILESCCCn1ncnc1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11ClFN3O/c1-2-5-17-12(15-7-16-17)11(18)8-3-4-9(13)10(14)6-8/h3-4,6-7H,2,5H2,1H3
InChIKeyRYRFFQYMZAMIOT-UHFFFAOYSA-N
XLogP2.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone (CID 112744715) is (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone is CCCn1ncnc1C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is RYRFFQYMZAMIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c1-2-5-17-12(15-7-16-17)11(18)8-3-4-9(13)10(14)6-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone?
(4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 267.69 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 112744715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).