N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H22N4O3S — CID 4880745

IUPACN-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)cc1C
InChIInChI=1S/C17H22N4O3S/c1-11-5-6-13(8-12(11)2)18-15(22)10-25-17-20-19-16(23)21(17)9-14-4-3-7-24-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyFCUARGFWJRJGDW-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.10
Rot. Bonds6

About N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4880745) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4880745
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)cc1C
InChIInChI=1S/C17H22N4O3S/c1-11-5-6-13(8-12(11)2)18-15(22)10-25-17-20-19-16(23)21(17)9-14-4-3-7-24-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyFCUARGFWJRJGDW-UHFFFAOYSA-N
XLogP2.10
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4880745) is N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FCUARGFWJRJGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11-5-6-13(8-12(11)2)18-15(22)10-25-17-20-19-16(23)21(17)9-14-4-3-7-24-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4880745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).