2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

C17H22N4O2S — CID 99167409

IUPAC2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCC(C)n1c(CNC(=O)C[C@H]2OCCc3ccccc32)n[nH]c1=S
InChIInChI=1S/C17H22N4O2S/c1-11(2)21-15(19-20-17(21)24)10-18-16(22)9-14-13-6-4-3-5-12(13)7-8-23-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,22)(H,20,24)/t14-/m1/s1
InChIKeyIHWLKPNUJVVJRA-CQSZACIVSA-N
MW346.46 g/mol
LogP2.84
Rot. Bonds5

About 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide

2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 99167409) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID99167409
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCC(C)n1c(CNC(=O)C[C@H]2OCCc3ccccc32)n[nH]c1=S
InChIInChI=1S/C17H22N4O2S/c1-11(2)21-15(19-20-17(21)24)10-18-16(22)9-14-13-6-4-3-5-12(13)7-8-23-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,22)(H,20,24)/t14-/m1/s1
InChIKeyIHWLKPNUJVVJRA-CQSZACIVSA-N
XLogP2.84
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 99167409) is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is CC(C)n1c(CNC(=O)C[C@H]2OCCc3ccccc32)n[nH]c1=S.
What is the InChIKey of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is IHWLKPNUJVVJRA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(2)21-15(19-20-17(21)24)10-18-16(22)9-14-13-6-4-3-5-12(13)7-8-23-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,22)(H,20,24)/t14-/m1/s1.
What are the key properties of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 99167409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).