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

C19H19ClN4 — CID 975749

IUPAC(5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc([C@H]2C[C@@H](c3ccccc3Cl)Nc3ncnn32)cc1
InChIInChI=1S/C19H19ClN4/c1-2-13-7-9-14(10-8-13)18-11-17(15-5-3-4-6-16(15)20)23-19-21-12-22-24(18)19/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18+/m0/s1
InChIKeyLNLJZTDDDXPJFB-ZWKOTPCHSA-N
MW338.84 g/mol
LogP4.64
Rot. Bonds3

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

(5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 975749) has the molecular formula C19H19ClN4 and a molecular weight of 338.84 g/mol. Its IUPAC name is (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID975749
Molecular FormulaC19H19ClN4
Molecular Weight338.84 g/mol
Exact Mass338.13
IUPAC Name(5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc([C@H]2C[C@@H](c3ccccc3Cl)Nc3ncnn32)cc1
InChIInChI=1S/C19H19ClN4/c1-2-13-7-9-14(10-8-13)18-11-17(15-5-3-4-6-16(15)20)23-19-21-12-22-24(18)19/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18+/m0/s1
InChIKeyLNLJZTDDDXPJFB-ZWKOTPCHSA-N
XLogP4.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 937446
(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664139
(5R,7S)-5-(2-chlorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 937823
(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667989
5-(4-ethylphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135685994
(5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 828677
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664117
(5R,7R)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195
(5R,7S)-5-(2-chlorophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682894
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 975749) is (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1ccc([C@H]2C[C@@H](c3ccccc3Cl)Nc3ncnn32)cc1.
What is the InChIKey of (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LNLJZTDDDXPJFB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H19ClN4/c1-2-13-7-9-14(10-8-13)18-11-17(15-5-3-4-6-16(15)20)23-19-21-12-22-24(18)19/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18+/m0/s1.
What are the key properties of (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 338.84 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 975749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).