4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

C25H26N4O3S — CID 30515296

IUPAC4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(CN4CCCC4)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C25H26N4O3S/c1-31-20-9-10-21-19(13-24(30)32-22(21)14-20)17-33-25-27-26-23(16-28-11-5-6-12-28)29(25)15-18-7-3-2-4-8-18/h2-4,7-10,13-14H,5-6,11-12,15-17H2,1H3
InChIKeyWTSJSHFMBKIEKB-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.33
Rot. Bonds8

About 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 30515296) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID30515296
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(CN4CCCC4)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C25H26N4O3S/c1-31-20-9-10-21-19(13-24(30)32-22(21)14-20)17-33-25-27-26-23(16-28-11-5-6-12-28)29(25)15-18-7-3-2-4-8-18/h2-4,7-10,13-14H,5-6,11-12,15-17H2,1H3
InChIKeyWTSJSHFMBKIEKB-UHFFFAOYSA-N
XLogP4.33
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 41440941
7-methoxy-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41256912
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31415871
3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4802322
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 3431081
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 9025611
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472951
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (CID 30515296) is 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nnc(CN4CCCC4)n3Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is WTSJSHFMBKIEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-31-20-9-10-21-19(13-24(30)32-22(21)14-20)17-33-25-27-26-23(16-28-11-5-6-12-28)29(25)15-18-7-3-2-4-8-18/h2-4,7-10,13-14H,5-6,11-12,15-17H2,1H3.
What are the key properties of 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 462.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 30515296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).