4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C26H30N6OS — CID 60524423

IUPAC4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1ccnc1COc1ccc(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H30N6OS/c1-30-16-13-27-25(30)19-33-23-11-9-22(10-12-23)20-34-26-29-28-24(18-31-14-5-6-15-31)32(26)17-21-7-3-2-4-8-21/h2-4,7-13,16H,5-6,14-15,17-20H2,1H3
InChIKeyHIZAUOKSWDCTMR-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.53
Rot. Bonds10

About 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 60524423) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID60524423
Molecular FormulaC26H30N6OS
Molecular Weight474.63 g/mol
Exact Mass474.22
IUPAC Name4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1ccnc1COc1ccc(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H30N6OS/c1-30-16-13-27-25(30)19-33-23-11-9-22(10-12-23)20-34-26-29-28-24(18-31-14-5-6-15-31)32(26)17-21-7-3-2-4-8-21/h2-4,7-13,16H,5-6,14-15,17-20H2,1H3
InChIKeyHIZAUOKSWDCTMR-UHFFFAOYSA-N
XLogP4.53
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
CID 60523622
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 112843998
4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole
CID 51083350
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 24594204
cyclopentyl-[1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-yl]-phenylmethanol
CID 71771141
4-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazin-1-yl]phenol
CID 86998725
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 60524423) is 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1ccnc1COc1ccc(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is HIZAUOKSWDCTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-30-16-13-27-25(30)19-33-23-11-9-22(10-12-23)20-34-26-29-28-24(18-31-14-5-6-15-31)32(26)17-21-7-3-2-4-8-21/h2-4,7-13,16H,5-6,14-15,17-20H2,1H3.
What are the key properties of 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 474.63 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 60524423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).