5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid

C7H12N4O2S — CID 103121827

IUPAC5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
SMILESCSCCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C7H12N4O2S/c1-14-3-2-11-5(4-8)6(7(12)13)9-10-11/h2-4,8H2,1H3,(H,12,13)
InChIKeyHDFMDWKMIYJRDZ-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.20
Rot. Bonds5

About 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 103121827) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID103121827
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
SMILESCSCCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C7H12N4O2S/c1-14-3-2-11-5(4-8)6(7(12)13)9-10-11/h2-4,8H2,1H3,(H,12,13)
InChIKeyHDFMDWKMIYJRDZ-UHFFFAOYSA-N
XLogP-0.20
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103121611
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
CID 106456374
5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 103121487
5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103114900
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121400
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
CID 103121895
5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103121713
5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid
CID 103121558

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid (CID 103121827) is 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid is CSCCn1nnc(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is HDFMDWKMIYJRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-14-3-2-11-5(4-8)6(7(12)13)9-10-11/h2-4,8H2,1H3,(H,12,13).
What are the key properties of 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 216.27 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103121827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).