1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid

C11H17N5O3S — CID 62657239

IUPAC1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESCn1c(N)nnc1SCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17N5O3S/c1-15-10(12)13-14-11(15)20-6-8(17)16-4-2-7(3-5-16)9(18)19/h7H,2-6H2,1H3,(H2,12,13)(H,18,19)
InChIKeyIJKDLQBVYAPNJR-UHFFFAOYSA-N
MW299.36 g/mol
LogP-0.19
Rot. Bonds4

About 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid

1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid (PubChem CID 62657239) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
PubChem CID62657239
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESCn1c(N)nnc1SCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17N5O3S/c1-15-10(12)13-14-11(15)20-6-8(17)16-4-2-7(3-5-16)9(18)19/h7H,2-6H2,1H3,(H2,12,13)(H,18,19)
InChIKeyIJKDLQBVYAPNJR-UHFFFAOYSA-N
XLogP-0.19
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 61468039
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 9373158
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60733571
methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 39076060
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one
CID 62545046
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 60733718
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61468169
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 54955097
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8787459
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 47158239
2-[4-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9170917

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid (CID 62657239) is 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid is Cn1c(N)nnc1SCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is IJKDLQBVYAPNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-15-10(12)13-14-11(15)20-6-8(17)16-4-2-7(3-5-16)9(18)19/h7H,2-6H2,1H3,(H2,12,13)(H,18,19).
What are the key properties of 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 299.36 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 62657239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).