N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C17H22N4O2S — CID 99709394

IUPACN-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC[C@]1(O)CCc2ccccc21
InChIInChI=1S/C17H22N4O2S/c1-2-5-14-19-20-16(24)21(14)10-15(22)18-11-17(23)9-8-12-6-3-4-7-13(12)17/h3-4,6-7,23H,2,5,8-11H2,1H3,(H,18,22)(H,20,24)/t17-/m1/s1
InChIKeyUBKOPUUQFPKYOY-QGZVFWFLSA-N
MW346.46 g/mol
LogP1.84
Rot. Bonds6

About N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 99709394) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID99709394
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC[C@]1(O)CCc2ccccc21
InChIInChI=1S/C17H22N4O2S/c1-2-5-14-19-20-16(24)21(14)10-15(22)18-11-17(23)9-8-12-6-3-4-7-13(12)17/h3-4,6-7,23H,2,5,8-11H2,1H3,(H,18,22)(H,20,24)/t17-/m1/s1
InChIKeyUBKOPUUQFPKYOY-QGZVFWFLSA-N
XLogP1.84
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.84
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 N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 99709394) is N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NC[C@]1(O)CCc2ccccc21.
What is the InChIKey of N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is UBKOPUUQFPKYOY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-5-14-19-20-16(24)21(14)10-15(22)18-11-17(23)9-8-12-6-3-4-7-13(12)17/h3-4,6-7,23H,2,5,8-11H2,1H3,(H,18,22)(H,20,24)/t17-/m1/s1.
What are the key properties of N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 346.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 99709394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).