N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H18ClN5 — CID 22433823

IUPACN-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1c(C)nc2nc(-c3ccccc3)nn2c1Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5/c1-3-17-13(2)22-20-24-18(14-7-5-4-6-8-14)25-26(20)19(17)23-16-11-9-15(21)10-12-16/h4-12,23H,3H2,1-2H3
InChIKeyVVXUINWRZNWNTH-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.06
Rot. Bonds4

About N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 22433823) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID22433823
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1c(C)nc2nc(-c3ccccc3)nn2c1Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5/c1-3-17-13(2)22-20-24-18(14-7-5-4-6-8-14)25-26(20)19(17)23-16-11-9-15(21)10-12-16/h4-12,23H,3H2,1-2H3
InChIKeyVVXUINWRZNWNTH-UHFFFAOYSA-N
XLogP5.06
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 22433823) is N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCc1c(C)nc2nc(-c3ccccc3)nn2c1Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VVXUINWRZNWNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-3-17-13(2)22-20-24-18(14-7-5-4-6-8-14)25-26(20)19(17)23-16-11-9-15(21)10-12-16/h4-12,23H,3H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 363.85 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 22433823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).