(7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C15H10F3N5O2 — CID 136719598

IUPAC(7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@@H](c2c[nH]c3ccccc23)n2nc(C(F)(F)F)nc2N1
InChIInChI=1S/C15H10F3N5O2/c16-15(17,18)13-21-14-20-10(12(24)25)5-11(23(14)22-13)8-6-19-9-4-2-1-3-7(8)9/h1-6,11,19H,(H,24,25)(H,20,21,22)/t11-/m0/s1
InChIKeyFTOJMAMHKCYTBI-NSHDSACASA-N
MW349.27 g/mol
LogP2.76
Rot. Bonds2

About (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

(7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136719598) has the molecular formula C15H10F3N5O2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136719598
Molecular FormulaC15H10F3N5O2
Molecular Weight349.27 g/mol
Exact Mass349.08
IUPAC Name(7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@@H](c2c[nH]c3ccccc23)n2nc(C(F)(F)F)nc2N1
InChIInChI=1S/C15H10F3N5O2/c16-15(17,18)13-21-14-20-10(12(24)25)5-11(23(14)22-13)8-6-19-9-4-2-1-3-7(8)9/h1-6,11,19H,(H,24,25)(H,20,21,22)/t11-/m0/s1
InChIKeyFTOJMAMHKCYTBI-NSHDSACASA-N
XLogP2.76
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

(7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719503
2-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135646714
(7R)-7-(2-methoxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135937831
(7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136915748
ethyl 5-methyl-7-(2-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135736146
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135886204
4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826810
(7S)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763718
1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92695395
(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136899097
(4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid
CID 163035827

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136719598) is (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)C1=C[C@@H](c2c[nH]c3ccccc23)n2nc(C(F)(F)F)nc2N1.
What is the InChIKey of (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is FTOJMAMHKCYTBI-NSHDSACASA-N. The full InChI is InChI=1S/C15H10F3N5O2/c16-15(17,18)13-21-14-20-10(12(24)25)5-11(23(14)22-13)8-6-19-9-4-2-1-3-7(8)9/h1-6,11,19H,(H,24,25)(H,20,21,22)/t11-/m0/s1.
What are the key properties of (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 349.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136719598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).