5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine

C19H17ClN4O2 — CID 3000028

IUPAC5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3ccc(Cl)cc3)n3cnnc3N2)cc1OC
InChIInChI=1S/C19H17ClN4O2/c1-25-17-8-5-13(9-18(17)26-2)15-10-16(12-3-6-14(20)7-4-12)24-11-21-23-19(24)22-15/h3-11,16H,1-2H3,(H,22,23)
InChIKeyXKIPTISEZUPGTF-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.00
Rot. Bonds4

About 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine

5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 3000028) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID3000028
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3ccc(Cl)cc3)n3cnnc3N2)cc1OC
InChIInChI=1S/C19H17ClN4O2/c1-25-17-8-5-13(9-18(17)26-2)15-10-16(12-3-6-14(20)7-4-12)24-11-21-23-19(24)22-15/h3-11,16H,1-2H3,(H,22,23)
InChIKeyXKIPTISEZUPGTF-UHFFFAOYSA-N
XLogP4.00
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine (CID 3000028) is 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine is COc1ccc(C2=CC(c3ccc(Cl)cc3)n3cnnc3N2)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is XKIPTISEZUPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-25-17-8-5-13(9-18(17)26-2)15-10-16(12-3-6-14(20)7-4-12)24-11-21-23-19(24)22-15/h3-11,16H,1-2H3,(H,22,23).
What are the key properties of 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 368.82 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 3000028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).