(5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H17ClN4O — CID 937448

IUPAC(5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@@H]2C[C@@H](c3cccc(Cl)c3)n3ncnc3N2)c1
InChIInChI=1S/C18H17ClN4O/c1-24-15-7-3-4-12(9-15)16-10-17(13-5-2-6-14(19)8-13)23-18(22-16)20-11-21-23/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)/t16-,17-/m0/s1
InChIKeyNHEILUXZPKBHNZ-IRXDYDNUSA-N
MW340.81 g/mol
LogP4.09
Rot. Bonds3

About (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 937448) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID937448
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name(5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@@H]2C[C@@H](c3cccc(Cl)c3)n3ncnc3N2)c1
InChIInChI=1S/C18H17ClN4O/c1-24-15-7-3-4-12(9-15)16-10-17(13-5-2-6-14(19)8-13)23-18(22-16)20-11-21-23/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)/t16-,17-/m0/s1
InChIKeyNHEILUXZPKBHNZ-IRXDYDNUSA-N
XLogP4.09
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135934732
7-(3-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 662744
(5R,7R)-7-(3-bromophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1305810
(5S,7S)-5-(4-bromophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135827768
(5R,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007020
(5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007021
(5R,7S)-7-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304001
(5S,7S)-7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 936531
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781252
(5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135887492
(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136664084

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 937448) is (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc([C@@H]2C[C@@H](c3cccc(Cl)c3)n3ncnc3N2)c1.
What is the InChIKey of (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NHEILUXZPKBHNZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-24-15-7-3-4-12(9-15)16-10-17(13-5-2-6-14(19)8-13)23-18(22-16)20-11-21-23/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)/t16-,17-/m0/s1.
What are the key properties of (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 340.81 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 937448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).