ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H15ClN4O2 — CID 4113458

IUPACethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=C1Nc2ncnn2C(c2ccccc2Cl)C1C(=O)OCC
InChIInChI=1S/C15H15ClN4O2/c1-3-22-14(21)12-9(2)19-15-17-8-18-20(15)13(12)10-6-4-5-7-11(10)16/h4-8,12-13H,2-3H2,1H3,(H,17,18,19)
InChIKeyXAVNWGFBCGHIQU-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.64
Rot. Bonds3

About ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4113458) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4113458
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Nameethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=C1Nc2ncnn2C(c2ccccc2Cl)C1C(=O)OCC
InChIInChI=1S/C15H15ClN4O2/c1-3-22-14(21)12-9(2)19-15-17-8-18-20(15)13(12)10-6-4-5-7-11(10)16/h4-8,12-13H,2-3H2,1H3,(H,17,18,19)
InChIKeyXAVNWGFBCGHIQU-UHFFFAOYSA-N
XLogP2.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2142069
ethyl 5-methylidene-7-quinolin-6-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4199865
butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572450
1-(5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 5166342
7-(2,3-dimethoxyphenyl)-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4069600
(7R)-7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181406
1-[7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4255758
ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 4109089
ethyl (7R)-7-(2-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611642
(7R)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744337
(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744338
ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4113458) is ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=C1Nc2ncnn2C(c2ccccc2Cl)C1C(=O)OCC.
What is the InChIKey of ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XAVNWGFBCGHIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c1-3-22-14(21)12-9(2)19-15-17-8-18-20(15)13(12)10-6-4-5-7-11(10)16/h4-8,12-13H,2-3H2,1H3,(H,17,18,19).
What are the key properties of ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4113458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).