2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide

C17H22N4O2S — CID 95908244

IUPAC2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide
SMILESCC(C)n1c(CCNC(=O)C2(O)Cc3ccccc3C2)n[nH]c1=S
InChIInChI=1S/C17H22N4O2S/c1-11(2)21-14(19-20-16(21)24)7-8-18-15(22)17(23)9-12-5-3-4-6-13(12)10-17/h3-6,11,23H,7-10H2,1-2H3,(H,18,22)(H,20,24)
InChIKeyNPVOFLKKSJVVQT-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.71
Rot. Bonds5

About 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide

2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide (PubChem CID 95908244) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide
PubChem CID95908244
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide
SMILESCC(C)n1c(CCNC(=O)C2(O)Cc3ccccc3C2)n[nH]c1=S
InChIInChI=1S/C17H22N4O2S/c1-11(2)21-14(19-20-16(21)24)7-8-18-15(22)17(23)9-12-5-3-4-6-13(12)10-17/h3-6,11,23H,7-10H2,1-2H3,(H,18,22)(H,20,24)
InChIKeyNPVOFLKKSJVVQT-UHFFFAOYSA-N
XLogP1.71
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide?
The IUPAC name of 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide (CID 95908244) is 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide is CC(C)n1c(CCNC(=O)C2(O)Cc3ccccc3C2)n[nH]c1=S.
What is the InChIKey of 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide?
The InChIKey is NPVOFLKKSJVVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(2)21-14(19-20-16(21)24)7-8-18-15(22)17(23)9-12-5-3-4-6-13(12)10-17/h3-6,11,23H,7-10H2,1-2H3,(H,18,22)(H,20,24).
What are the key properties of 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide?
2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 95908244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).