2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide

C15H21ClN4O2S2 — CID 17481195

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCCCn1c(SCC(=O)N(CC)Cc2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C15H21ClN4O2S2/c1-3-5-8-20-14(22)17-18-15(20)23-10-13(21)19(4-2)9-11-6-7-12(16)24-11/h6-7H,3-5,8-10H2,1-2H3,(H,17,22)
InChIKeyAOZUBKQXGYQEIL-UHFFFAOYSA-N
MW388.95 g/mol
LogP3.23
Rot. Bonds9

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide (PubChem CID 17481195) has the molecular formula C15H21ClN4O2S2 and a molecular weight of 388.95 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
PubChem CID17481195
Molecular FormulaC15H21ClN4O2S2
Molecular Weight388.95 g/mol
Exact Mass388.08
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCCCn1c(SCC(=O)N(CC)Cc2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C15H21ClN4O2S2/c1-3-5-8-20-14(22)17-18-15(20)23-10-13(21)19(4-2)9-11-6-7-12(16)24-11/h6-7H,3-5,8-10H2,1-2H3,(H,17,22)
InChIKeyAOZUBKQXGYQEIL-UHFFFAOYSA-N
XLogP3.23
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.95
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 47106457
3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 58011790
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2650371
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7455503
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7455506
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8220133
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8350818
N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 8391213
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 8523055
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8580434
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8580484
N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 8630345

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide (CID 17481195) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide is CCCCn1c(SCC(=O)N(CC)Cc2ccc(Cl)s2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide?
The InChIKey is AOZUBKQXGYQEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2S2/c1-3-5-8-20-14(22)17-18-15(20)23-10-13(21)19(4-2)9-11-6-7-12(16)24-11/h6-7H,3-5,8-10H2,1-2H3,(H,17,22).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide has a molecular weight of 388.95 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide is sourced from PubChem (CID 17481195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).