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

C21H23N5O3S — CID 135545760

IUPAC2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1cccs1
InChIInChI=1S/C21H23N5O3S/c1-13-18(20(28)23-14-7-3-4-8-15(14)29-2)19(16-9-6-12-30-16)26-21(22-13)24-17(25-26)10-5-11-27/h3-4,6-9,12,19,27H,5,10-11H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyBUXYLEORKJHIGO-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.20
Rot. Bonds7

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

2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135545760) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135545760
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1cccs1
InChIInChI=1S/C21H23N5O3S/c1-13-18(20(28)23-14-7-3-4-8-15(14)29-2)19(16-9-6-12-30-16)26-21(22-13)24-17(25-26)10-5-11-27/h3-4,6-9,12,19,27H,5,10-11H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyBUXYLEORKJHIGO-UHFFFAOYSA-N
XLogP3.20
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135545760) is 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1cccs1.
What is the InChIKey of 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BUXYLEORKJHIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-13-18(20(28)23-14-7-3-4-8-15(14)29-2)19(16-9-6-12-30-16)26-21(22-13)24-17(25-26)10-5-11-27/h3-4,6-9,12,19,27H,5,10-11H2,1-2H3,(H,23,28)(H,22,24,25).
What are the key properties of 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135545760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).