5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid

C13H18N6O2 — CID 107078659

IUPAC5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1nnc2n1CCCC2
InChIInChI=1S/C13H18N6O2/c1-8(2)12-11(13(20)21)16-17-19(12)7-10-15-14-9-5-3-4-6-18(9)10/h8H,3-7H2,1-2H3,(H,20,21)
InChIKeyBUSVGTLTVXJAGF-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.08
Rot. Bonds4

About 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid

5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid (PubChem CID 107078659) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid
PubChem CID107078659
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1nnc2n1CCCC2
InChIInChI=1S/C13H18N6O2/c1-8(2)12-11(13(20)21)16-17-19(12)7-10-15-14-9-5-3-4-6-18(9)10/h8H,3-7H2,1-2H3,(H,20,21)
InChIKeyBUSVGTLTVXJAGF-UHFFFAOYSA-N
XLogP1.08
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 136560748
(2R)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)propanoic acid
CID 107076457
2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 107078231
1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-yl]ethanone
CID 107077895
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 107078225
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
1-cyclopentyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62054360
3-[(3,5-dimethylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 113220710
3-[(2-propan-2-ylimidazol-1-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 113361809
5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62055551
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
CID 43356761
N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 166219106

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid (CID 107078659) is 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1Cc1nnc2n1CCCC2.
What is the InChIKey of 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is BUSVGTLTVXJAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-8(2)12-11(13(20)21)16-17-19(12)7-10-15-14-9-5-3-4-6-18(9)10/h8H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid?
5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 290.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 107078659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).