(5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C14H17ClN4O — CID 136854091

IUPAC(5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOCc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](C)N2
InChIInChI=1S/C14H17ClN4O/c1-9-7-12(10-3-5-11(15)6-4-10)19-14(16-9)17-13(18-19)8-20-2/h3-6,9,12H,7-8H2,1-2H3,(H,16,17,18)/t9-,12-/m0/s1
InChIKeyPXDKMHJDSBQKBB-CABZTGNLSA-N
MW292.77 g/mol
LogP2.87
Rot. Bonds3

About (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136854091) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136854091
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name(5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOCc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](C)N2
InChIInChI=1S/C14H17ClN4O/c1-9-7-12(10-3-5-11(15)6-4-10)19-14(16-9)17-13(18-19)8-20-2/h3-6,9,12H,7-8H2,1-2H3,(H,16,17,18)/t9-,12-/m0/s1
InChIKeyPXDKMHJDSBQKBB-CABZTGNLSA-N
XLogP2.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine 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

2-(methoxymethyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135634994
(5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136854218
(5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136854101
(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135778743
2-methoxy-N-[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2006404
N-[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 135910755
N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 2019552
N-[(5R,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 136705011
(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937229
N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136822562
(5R,7S)-5-(4-chlorophenyl)-7-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1292852
(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 753501

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136854091) is (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COCc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](C)N2.
What is the InChIKey of (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PXDKMHJDSBQKBB-CABZTGNLSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-9-7-12(10-3-5-11(15)6-4-10)19-14(16-9)17-13(18-19)8-20-2/h3-6,9,12H,7-8H2,1-2H3,(H,16,17,18)/t9-,12-/m0/s1.
What are the key properties of (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 292.77 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136854091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).