1-ethyl-5-propan-2-yltriazole-4-carboxylic acid

C8H13N3O2 — CID 62061254

IUPAC1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C8H13N3O2/c1-4-11-7(5(2)3)6(8(12)13)9-10-11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyTVPOWZSGZRWHKG-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.12
Rot. Bonds3

About 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid

1-ethyl-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62061254) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62061254
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C8H13N3O2/c1-4-11-7(5(2)3)6(8(12)13)9-10-11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyTVPOWZSGZRWHKG-UHFFFAOYSA-N
XLogP1.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62103502
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-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 114496876
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054353
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 107052611
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62055551
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62055915
5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62059323

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid (CID 62061254) is 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is TVPOWZSGZRWHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-11-7(5(2)3)6(8(12)13)9-10-11/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid?
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62061254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).