4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H9ClFN7 — CID 115505050

IUPAC4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCNc1nc(-c2ccc(F)cc2Cl)nc(-n2cncn2)n1
InChIInChI=1S/C12H9ClFN7/c1-15-11-18-10(8-3-2-7(14)4-9(8)13)19-12(20-11)21-6-16-5-17-21/h2-6H,1H3,(H,15,18,19,20)
InChIKeyYIBGCKKJWITECZ-UHFFFAOYSA-N
MW305.70 g/mol
LogP1.95
Rot. Bonds3

About 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 115505050) has the molecular formula C12H9ClFN7 and a molecular weight of 305.70 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID115505050
Molecular FormulaC12H9ClFN7
Molecular Weight305.70 g/mol
Exact Mass305.06
IUPAC Name4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCNc1nc(-c2ccc(F)cc2Cl)nc(-n2cncn2)n1
InChIInChI=1S/C12H9ClFN7/c1-15-11-18-10(8-3-2-7(14)4-9(8)13)19-12(20-11)21-6-16-5-17-21/h2-6H,1H3,(H,15,18,19,20)
InChIKeyYIBGCKKJWITECZ-UHFFFAOYSA-N
XLogP1.95
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 115505050) is 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CNc1nc(-c2ccc(F)cc2Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is YIBGCKKJWITECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN7/c1-15-11-18-10(8-3-2-7(14)4-9(8)13)19-12(20-11)21-6-16-5-17-21/h2-6H,1H3,(H,15,18,19,20).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 305.70 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 115505050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).