1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

C9H13N7O2 — CID 107052611

IUPAC1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1nnn(C)n1
InChIInChI=1S/C9H13N7O2/c1-5(2)8-7(9(17)18)11-14-16(8)4-6-10-13-15(3)12-6/h5H,4H2,1-3H3,(H,17,18)
InChIKeyNZVWZHQSBLYWBS-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.33
Rot. Bonds4

About 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 107052611) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID107052611
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1nnn(C)n1
InChIInChI=1S/C9H13N7O2/c1-5(2)8-7(9(17)18)11-14-16(8)4-6-10-13-15(3)12-6/h5H,4H2,1-3H3,(H,17,18)
InChIKeyNZVWZHQSBLYWBS-UHFFFAOYSA-N
XLogP-0.33
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62055915
5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62055551
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62103502
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054353
5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62059323
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 113455779

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 107052611) is 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1Cc1nnn(C)n1.
What is the InChIKey of 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is NZVWZHQSBLYWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-5(2)8-7(9(17)18)11-14-16(8)4-6-10-13-15(3)12-6/h5H,4H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 107052611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).