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

C14H17N3O2S — CID 62059162

IUPAC1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCSc1ccc(Cn2nnc(C(=O)O)c2C(C)C)cc1
InChIInChI=1S/C14H17N3O2S/c1-9(2)13-12(14(18)19)15-16-17(13)8-10-4-6-11(20-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyHITOMAUXPPVCQR-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.87
Rot. Bonds5

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

1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62059162) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62059162
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCSc1ccc(Cn2nnc(C(=O)O)c2C(C)C)cc1
InChIInChI=1S/C14H17N3O2S/c1-9(2)13-12(14(18)19)15-16-17(13)8-10-4-6-11(20-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyHITOMAUXPPVCQR-UHFFFAOYSA-N
XLogP2.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 115984150
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 113455779
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 107052611

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62059162) is 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CSc1ccc(Cn2nnc(C(=O)O)c2C(C)C)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is HITOMAUXPPVCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9(2)13-12(14(18)19)15-16-17(13)8-10-4-6-11(20-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62059162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).