7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C12H7ClF2N4 — CID 113396511

IUPAC7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc(-c2nnc3cc(Cl)ncn23)c(F)cc1F
InChIInChI=1S/C12H7ClF2N4/c1-6-2-7(9(15)3-8(6)14)12-18-17-11-4-10(13)16-5-19(11)12/h2-5H,1H3
InChIKeyDLWIQRHHXACANS-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.03
Rot. Bonds1

About 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 113396511) has the molecular formula C12H7ClF2N4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID113396511
Molecular FormulaC12H7ClF2N4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc(-c2nnc3cc(Cl)ncn23)c(F)cc1F
InChIInChI=1S/C12H7ClF2N4/c1-6-2-7(9(15)3-8(6)14)12-18-17-11-4-10(13)16-5-19(11)12/h2-5H,1H3
InChIKeyDLWIQRHHXACANS-UHFFFAOYSA-N
XLogP3.03
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 62508923
7-chloro-3-(3-fluoro-4-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144489
7-chloro-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327109
2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 62042603
7-chloro-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327083
7-chloro-3-naphthalen-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327135
7-chloro-3-(3-iodophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144463
5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)quinoxaline
CID 104615353
7-chloro-3-(3-ethyl-1-methylpyrazol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 66120938
7-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144429
3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline
CID 43329194
4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile
CID 43144435

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 113396511) is 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cc(-c2nnc3cc(Cl)ncn23)c(F)cc1F.
What is the InChIKey of 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is DLWIQRHHXACANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4/c1-6-2-7(9(15)3-8(6)14)12-18-17-11-4-10(13)16-5-19(11)12/h2-5H,1H3.
What are the key properties of 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 280.67 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 113396511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).