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

C15H13N5O2 — CID 136719503

IUPAC(7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1nc2n(n1)[C@H](c1c[nH]c3ccccc13)C=C(C(=O)O)N2
InChIInChI=1S/C15H13N5O2/c1-8-17-15-18-12(14(21)22)6-13(20(15)19-8)10-7-16-11-5-3-2-4-9(10)11/h2-7,13,16H,1H3,(H,21,22)(H,17,18,19)/t13-/m0/s1
InChIKeyVJXPEIBECFVPQU-ZDUSSCGKSA-N
MW295.30 g/mol
LogP2.05
Rot. Bonds2

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

(7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136719503) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is (7S)-7-(1H-indol-3-yl)-2-methyl-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-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136719503
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name(7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1nc2n(n1)[C@H](c1c[nH]c3ccccc13)C=C(C(=O)O)N2
InChIInChI=1S/C15H13N5O2/c1-8-17-15-18-12(14(21)22)6-13(20(15)19-8)10-7-16-11-5-3-2-4-9(10)11/h2-7,13,16H,1H3,(H,21,22)(H,17,18,19)/t13-/m0/s1
InChIKeyVJXPEIBECFVPQU-ZDUSSCGKSA-N
XLogP2.05
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-(1H-indol-3-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719598
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
(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135886204
(7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136915748
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-dichlorophenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904867
4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride
CID 4278030
(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668332
(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 15516005
2-benzylsulfanyl-7-(1H-indol-3-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793532
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664918

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1H-indol-3-yl)-2-methyl-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-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136719503) is (7S)-7-(1H-indol-3-yl)-2-methyl-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-methyl-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-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1nc2n(n1)[C@H](c1c[nH]c3ccccc13)C=C(C(=O)O)N2.
What is the InChIKey of (7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is VJXPEIBECFVPQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-8-17-15-18-12(14(21)22)6-13(20(15)19-8)10-7-16-11-5-3-2-4-9(10)11/h2-7,13,16H,1H3,(H,21,22)(H,17,18,19)/t13-/m0/s1.
What are the key properties of (7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.05, 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-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136719503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).