2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C17H21N5O3 — CID 4580748

IUPAC2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C17H21N5O3/c1-10-14(16(18)24)15(11-5-7-12(25-2)8-6-11)22-17(19-10)20-13(21-22)4-3-9-23/h5-8,15,23H,3-4,9H2,1-2H3,(H2,18,24)(H,19,20,21)
InChIKeyVSXQZSYOBGBLLJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.99
Rot. Bonds6

About 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4580748) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4580748
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C17H21N5O3/c1-10-14(16(18)24)15(11-5-7-12(25-2)8-6-11)22-17(19-10)20-13(21-22)4-3-9-23/h5-8,15,23H,3-4,9H2,1-2H3,(H2,18,24)(H,19,20,21)
InChIKeyVSXQZSYOBGBLLJ-UHFFFAOYSA-N
XLogP0.99
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4580748) is 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1.
What is the InChIKey of 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VSXQZSYOBGBLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-10-14(16(18)24)15(11-5-7-12(25-2)8-6-11)22-17(19-10)20-13(21-22)4-3-9-23/h5-8,15,23H,3-4,9H2,1-2H3,(H2,18,24)(H,19,20,21).
What are the key properties of 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4580748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).