2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C16H19ClN4O2S — CID 4826893

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4O2S/c1-21-15(11-4-6-12(17)7-5-11)19-20-16(21)24-10-14(22)18-9-13-3-2-8-23-13/h4-7,13H,2-3,8-10H2,1H3,(H,18,22)
InChIKeyILNUVLDQSOPWQT-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.52
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4826893) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4826893
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4O2S/c1-21-15(11-4-6-12(17)7-5-11)19-20-16(21)24-10-14(22)18-9-13-3-2-8-23-13/h4-7,13H,2-3,8-10H2,1H3,(H,18,22)
InChIKeyILNUVLDQSOPWQT-UHFFFAOYSA-N
XLogP2.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2997827
2-{[4-(Oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-YL]sulfanyl}-1-(pyrrolidin-1-YL)ethanone
CID 3180955
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4031513
(3-(4-chlorophenyl)-5-(hexylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11235216
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16252625
3-(4-Chloro-benzylsulfanyl)-5-methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole
CID 647746
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2624017
2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 3226607
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3992086
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4002580
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4409182
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 16541046

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 4826893) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ILNUVLDQSOPWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-21-15(11-4-6-12(17)7-5-11)19-20-16(21)24-10-14(22)18-9-13-3-2-8-23-13/h4-7,13H,2-3,8-10H2,1H3,(H,18,22).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 366.87 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4826893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).