N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C16H14ClF2N5O3 — CID 1093890

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(OC)cc1Cl
InChIInChI=1S/C16H14ClF2N5O3/c1-7-4-10(13(18)19)24-16(20-7)22-14(23-24)15(25)21-9-6-11(26-2)8(17)5-12(9)27-3/h4-6,13H,1-3H3,(H,21,25)
InChIKeyMUYVFLDSRAEPAB-UHFFFAOYSA-N
MW397.77 g/mol
LogP3.29
Rot. Bonds5

About N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1093890) has the molecular formula C16H14ClF2N5O3 and a molecular weight of 397.77 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1093890
Molecular FormulaC16H14ClF2N5O3
Molecular Weight397.77 g/mol
Exact Mass397.08
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(OC)cc1Cl
InChIInChI=1S/C16H14ClF2N5O3/c1-7-4-10(13(18)19)24-16(20-7)22-14(23-24)15(25)21-9-6-11(26-2)8(17)5-12(9)27-3/h4-6,13H,1-3H3,(H,21,25)
InChIKeyMUYVFLDSRAEPAB-UHFFFAOYSA-N
XLogP3.29
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1093890) is N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MUYVFLDSRAEPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N5O3/c1-7-4-10(13(18)19)24-16(20-7)22-14(23-24)15(25)21-9-6-11(26-2)8(17)5-12(9)27-3/h4-6,13H,1-3H3,(H,21,25).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 397.77 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1093890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).