[7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol

C13H17N5O — CID 136837737

IUPAC[7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol
SMILESCc1ccc(C2CCNc3nc(CO)nn32)cc1N
InChIInChI=1S/C13H17N5O/c1-8-2-3-9(6-10(8)14)11-4-5-15-13-16-12(7-19)17-18(11)13/h2-3,6,11,19H,4-5,7,14H2,1H3,(H,15,16,17)
InChIKeyLMTDOCMMIGLFQZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.07
Rot. Bonds2

About [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol

[7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol (PubChem CID 136837737) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol
PubChem CID136837737
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name[7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol
SMILESCc1ccc(C2CCNc3nc(CO)nn32)cc1N
InChIInChI=1S/C13H17N5O/c1-8-2-3-9(6-10(8)14)11-4-5-15-13-16-12(7-19)17-18(11)13/h2-3,6,11,19H,4-5,7,14H2,1H3,(H,15,16,17)
InChIKeyLMTDOCMMIGLFQZ-UHFFFAOYSA-N
XLogP1.07
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[7-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol
CID 136837715
7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 136840246
5-(2-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl)-2-methylaniline
CID 136838415
(7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol
CID 136837739
2-ethyl-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840120
2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline
CID 136840416
7-(4-propylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 136840232
2-methyl-7-naphthalen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840716
3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine
CID 136837645
methyl 2-[7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetate
CID 136775985
7-(4-methylphenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709344
2-(2-ethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-thiazole
CID 136840091

Frequently Asked Questions

What is the IUPAC name of [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol?
The IUPAC name of [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol (CID 136837737) is [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol.
What is the SMILES notation for [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol?
The canonical SMILES for [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol is Cc1ccc(C2CCNc3nc(CO)nn32)cc1N.
What is the InChIKey of [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol?
The InChIKey is LMTDOCMMIGLFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8-2-3-9(6-10(8)14)11-4-5-15-13-16-12(7-19)17-18(11)13/h2-3,6,11,19H,4-5,7,14H2,1H3,(H,15,16,17).
What are the key properties of [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol?
[7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol has a molecular weight of 259.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-amino-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanol is sourced from PubChem (CID 136837737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).