1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid

C8H10N6O2 — CID 62061064

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nnc(Cn2cc(C(=O)O)nn2)n1C
InChIInChI=1S/C8H10N6O2/c1-5-9-11-7(13(5)2)4-14-3-6(8(15)16)10-12-14/h3H,4H2,1-2H3,(H,15,16)
InChIKeyBMAYSCCRQCHNGF-UHFFFAOYSA-N
MW222.21 g/mol
LogP-0.54
Rot. Bonds3

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62061064) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID62061064
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nnc(Cn2cc(C(=O)O)nn2)n1C
InChIInChI=1S/C8H10N6O2/c1-5-9-11-7(13(5)2)4-14-3-6(8(15)16)10-12-14/h3H,4H2,1-2H3,(H,15,16)
InChIKeyBMAYSCCRQCHNGF-UHFFFAOYSA-N
XLogP-0.54
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461851
3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 107461079
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310197
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
CID 114531252
1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060740
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62060734
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66194558
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid (CID 62061064) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid is Cc1nnc(Cn2cc(C(=O)O)nn2)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is BMAYSCCRQCHNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2/c1-5-9-11-7(13(5)2)4-14-3-6(8(15)16)10-12-14/h3H,4H2,1-2H3,(H,15,16).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 222.21 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62061064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).