1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C15H22N6O2S — CID 56710092

IUPAC1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(NCCSc1n[nH]c(C)n1)C2
InChIInChI=1S/C15H22N6O2S/c1-3-21-12-5-4-10(8-11(12)13(20-21)14(22)23)16-6-7-24-15-17-9(2)18-19-15/h10,16H,3-8H2,1-2H3,(H,22,23)(H,17,18,19)
InChIKeyVJFKLVINJOVHNM-UHFFFAOYSA-N
MW350.45 g/mol
LogP1.27
Rot. Bonds7

About 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56710092) has the molecular formula C15H22N6O2S and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56710092
Molecular FormulaC15H22N6O2S
Molecular Weight350.45 g/mol
Exact Mass350.15
IUPAC Name1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(NCCSc1n[nH]c(C)n1)C2
InChIInChI=1S/C15H22N6O2S/c1-3-21-12-5-4-10(8-11(12)13(20-21)14(22)23)16-6-7-24-15-17-9(2)18-19-15/h10,16H,3-8H2,1-2H3,(H,22,23)(H,17,18,19)
InChIKeyVJFKLVINJOVHNM-UHFFFAOYSA-N
XLogP1.27
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56723540
1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56721253
(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95206034
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56711868
4-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
CID 62581569
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95197924
1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56708427
5-(3-ethoxypropylamino)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162613
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine
CID 55092606
2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033635

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56710092) is 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CCC(NCCSc1n[nH]c(C)n1)C2.
What is the InChIKey of 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is VJFKLVINJOVHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S/c1-3-21-12-5-4-10(8-11(12)13(20-21)14(22)23)16-6-7-24-15-17-9(2)18-19-15/h10,16H,3-8H2,1-2H3,(H,22,23)(H,17,18,19).
What are the key properties of 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 350.45 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56710092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).