2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid

C14H15N3O2 — CID 103431020

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nnc3n2CCC3)c1C(=O)O
InChIInChI=1S/C14H15N3O2/c1-8-5-6-9(2)12(14(18)19)11(8)13-16-15-10-4-3-7-17(10)13/h5-6H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyCQBBCNCPNVUUMK-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.21
Rot. Bonds2

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid (PubChem CID 103431020) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
PubChem CID103431020
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nnc3n2CCC3)c1C(=O)O
InChIInChI=1S/C14H15N3O2/c1-8-5-6-9(2)12(14(18)19)11(8)13-16-15-10-4-3-7-17(10)13/h5-6H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyCQBBCNCPNVUUMK-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid with MolForge

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Related Compounds

2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431010
4-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 63652461
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431013
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline
CID 43142774
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
5-chloro-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)aniline
CID 43142805
3-amino-2-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 120502789
(2R)-2-amino-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)acetic acid
CID 95732357
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,4-dimethylbenzamide
CID 60963938
3-[[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 24654087
ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate
CID 79482666
2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone chloride
CID 163331413

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid (CID 103431020) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(-c2nnc3n2CCC3)c1C(=O)O.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid?
The InChIKey is CQBBCNCPNVUUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-8-5-6-9(2)12(14(18)19)11(8)13-16-15-10-4-3-7-17(10)13/h5-6H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103431020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).