2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C21H25N5O2S — CID 78769631

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CC1
InChIInChI=1S/C21H25N5O2S/c1-24-10-6-11-25(13-12-24)19(27)16-29-21-23-22-20(18-9-5-14-28-18)26(21)15-17-7-3-2-4-8-17/h2-5,7-9,14H,6,10-13,15-16H2,1H3
InChIKeyHNNDHGIGZUOZBW-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.84
Rot. Bonds6

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 78769631) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID78769631
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CC1
InChIInChI=1S/C21H25N5O2S/c1-24-10-6-11-25(13-12-24)19(27)16-29-21-23-22-20(18-9-5-14-28-18)26(21)15-17-7-3-2-4-8-17/h2-5,7-9,14H,6,10-13,15-16H2,1H3
InChIKeyHNNDHGIGZUOZBW-UHFFFAOYSA-N
XLogP2.84
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55923406
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55338446
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 55493355
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
CID 55657427
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78785588
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2703785
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55803267
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 8557711
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 78769631) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CC1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is HNNDHGIGZUOZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-24-10-6-11-25(13-12-24)19(27)16-29-21-23-22-20(18-9-5-14-28-18)26(21)15-17-7-3-2-4-8-17/h2-5,7-9,14H,6,10-13,15-16H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 411.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 78769631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).