(5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C18H18ClN5 — CID 136668163

IUPAC(5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@@H]2C[C@@H](c3cccc(Cl)c3)n3nnnc3N2)cc1C
InChIInChI=1S/C18H18ClN5/c1-11-6-7-13(8-12(11)2)16-10-17(14-4-3-5-15(19)9-14)24-18(20-16)21-22-23-24/h3-9,16-17H,10H2,1-2H3,(H,20,21,23)/t16-,17-/m0/s1
InChIKeyGWQMUBOAGAWECO-IRXDYDNUSA-N
MW339.83 g/mol
LogP4.09
Rot. Bonds2

About (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136668163) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID136668163
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name(5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@@H]2C[C@@H](c3cccc(Cl)c3)n3nnnc3N2)cc1C
InChIInChI=1S/C18H18ClN5/c1-11-6-7-13(8-12(11)2)16-10-17(14-4-3-5-15(19)9-14)24-18(20-16)21-22-23-24/h3-9,16-17H,10H2,1-2H3,(H,20,21,23)/t16-,17-/m0/s1
InChIKeyGWQMUBOAGAWECO-IRXDYDNUSA-N
XLogP4.09
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136668162
5-(3,4-dimethylphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732806
(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136664084
5-(3-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3244568
(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667416
(5R,7S)-7-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136668191
7-(2,4-dichlorophenyl)-5-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3341711
(5R,7R)-5-(2,4-dichlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135845518
(5S,7R)-5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 1278684
(5S,7S)-7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135830502
7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135652312
(5R,7R)-7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135830501

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136668163) is (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Cc1ccc([C@@H]2C[C@@H](c3cccc(Cl)c3)n3nnnc3N2)cc1C.
What is the InChIKey of (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is GWQMUBOAGAWECO-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-11-6-7-13(8-12(11)2)16-10-17(14-4-3-5-15(19)9-14)24-18(20-16)21-22-23-24/h3-9,16-17H,10H2,1-2H3,(H,20,21,23)/t16-,17-/m0/s1.
What are the key properties of (5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7S)-7-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 339.83 g/mol, XLogP of 4.09, 2 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-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136668163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).