2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone

C19H26N4O2S — CID 3181027

IUPAC2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C19H26N4O2S/c1-2-3-9-23-17(14-16-7-5-4-6-8-16)20-21-19(23)26-15-18(24)22-10-12-25-13-11-22/h4-8H,2-3,9-15H2,1H3
InChIKeyXBSQDBDMIAVXGD-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.62
Rot. Bonds8

About 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 3181027) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID3181027
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C19H26N4O2S/c1-2-3-9-23-17(14-16-7-5-4-6-8-16)20-21-19(23)26-15-18(24)22-10-12-25-13-11-22/h4-8H,2-3,9-15H2,1H3
InChIKeyXBSQDBDMIAVXGD-UHFFFAOYSA-N
XLogP2.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1154520
2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 654788
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 838604
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55474328
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 7681794
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42741939
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239261
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1154491
N-[[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 46270882
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1451285
1-morpholin-4-yl-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1456149

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 3181027) is 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is CCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is XBSQDBDMIAVXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-2-3-9-23-17(14-16-7-5-4-6-8-16)20-21-19(23)26-15-18(24)22-10-12-25-13-11-22/h4-8H,2-3,9-15H2,1H3.
What are the key properties of 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 374.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3181027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).