(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C18H18ClN5 — CID 937229

IUPAC(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C18H18ClN5/c1-11-2-4-12(5-3-11)15-10-16(13-6-8-14(19)9-7-13)24-18(21-15)22-17(20)23-24/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)/t15-,16-/m1/s1
InChIKeyJAEKCXYSCPHQOS-HZPDHXFCSA-N
MW339.83 g/mol
LogP3.97
Rot. Bonds2

About (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 937229) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID937229
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C18H18ClN5/c1-11-2-4-12(5-3-11)15-10-16(13-6-8-14(19)9-7-13)24-18(21-15)22-17(20)23-24/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)/t15-,16-/m1/s1
InChIKeyJAEKCXYSCPHQOS-HZPDHXFCSA-N
XLogP3.97
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937722
(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 753501
(5S,7R)-7-(4-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 936558
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422
5-(4-chlorophenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2948683
(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682867
5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154584
7-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154586
(5R,7S)-5-(4-chlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682874
(5R,7S)-5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 936185
1-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 4637756
(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

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (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) is (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Cc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1.
What is the InChIKey of (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is JAEKCXYSCPHQOS-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-11-2-4-12(5-3-11)15-10-16(13-6-8-14(19)9-7-13)24-18(21-15)22-17(20)23-24/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)/t15-,16-/m1/s1.
What are the key properties of (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 339.83 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 937229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).