N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide

C17H22N4O2S — CID 102560928

IUPACN-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)CCC2CCCCO2)c1
InChIInChI=1S/C17H22N4O2S/c1-12-19-20-17(24)21(12)14-6-4-5-13(11-14)18-16(22)9-8-15-7-2-3-10-23-15/h4-6,11,15H,2-3,7-10H2,1H3,(H,18,22)(H,20,24)
InChIKeyWOMUYUMBSBPAMN-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.53
Rot. Bonds5

About N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide

N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide (PubChem CID 102560928) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide
PubChem CID102560928
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)CCC2CCCCO2)c1
InChIInChI=1S/C17H22N4O2S/c1-12-19-20-17(24)21(12)14-6-4-5-13(11-14)18-16(22)9-8-15-7-2-3-10-23-15/h4-6,11,15H,2-3,7-10H2,1H3,(H,18,22)(H,20,24)
InChIKeyWOMUYUMBSBPAMN-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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

2-[(1R,2S)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
CID 99705162
2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
CID 99705166
N-(3-bromophenyl)-3-(oxan-2-yl)propanamide
CID 63939425
N-[3-(hydroxymethyl)phenyl]-3-(oxan-2-yl)propanamide
CID 63936119
(1S,2S,4S,5S)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 100638869
cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide
CID 99636267
N-(3-acetamidophenyl)-3-[methyl-[2-[(2S)-oxan-2-yl]ethyl]amino]propanamide
CID 124749501
N-[3-[1-(methylamino)ethyl]phenyl]-3-(oxolan-2-yl)propanamide
CID 65157052
N-(4-amino-3-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 63953371
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
N-(3-morpholin-4-ylphenyl)-2-(oxan-2-yl)acetamide
CID 110613011

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide?
The IUPAC name of N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide (CID 102560928) is N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide.
What is the SMILES notation for N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide?
The canonical SMILES for N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide is Cc1n[nH]c(=S)n1-c1cccc(NC(=O)CCC2CCCCO2)c1.
What is the InChIKey of N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide?
The InChIKey is WOMUYUMBSBPAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-19-20-17(24)21(12)14-6-4-5-13(11-14)18-16(22)9-8-15-7-2-3-10-23-15/h4-6,11,15H,2-3,7-10H2,1H3,(H,18,22)(H,20,24).
What are the key properties of N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide?
N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide has a molecular weight of 346.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 102560928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).