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

C18H18ClN5O — CID 3793934

IUPAC7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C18H18ClN5O/c1-25-14-7-5-11(6-8-14)15-10-16(12-3-2-4-13(19)9-12)24-18(21-15)22-17(20)23-24/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)
InChIKeyAZJUETRGZAYPMI-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.67
Rot. Bonds3

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

7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 3793934) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID3793934
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C18H18ClN5O/c1-25-14-7-5-11(6-8-14)15-10-16(12-3-2-4-13(19)9-12)24-18(21-15)22-17(20)23-24/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)
InChIKeyAZJUETRGZAYPMI-UHFFFAOYSA-N
XLogP3.67
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 3793934) is 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1.
What is the InChIKey of 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is AZJUETRGZAYPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-25-14-7-5-11(6-8-14)15-10-16(12-3-2-4-13(19)9-12)24-18(21-15)22-17(20)23-24/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23).
What are the key properties of 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 355.83 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 3793934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).