3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole

C21H21N5OS — CID 55570595

IUPAC3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESc1ccc(Cn2ccnc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H21N5OS/c1-2-5-16(6-3-1)13-25-11-10-22-19(25)15-28-21-24-23-20(17-8-9-17)26(21)14-18-7-4-12-27-18/h1-7,10-12,17H,8-9,13-15H2
InChIKeyBUMBZORLXJDQLN-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.33
Rot. Bonds8

About 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole

3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 55570595) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID55570595
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESc1ccc(Cn2ccnc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H21N5OS/c1-2-5-16(6-3-1)13-25-11-10-22-19(25)15-28-21-24-23-20(17-8-9-17)26(21)14-18-7-4-12-27-18/h1-7,10-12,17H,8-9,13-15H2
InChIKeyBUMBZORLXJDQLN-UHFFFAOYSA-N
XLogP4.33
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1-benzylimidazol-2-yl)methylsulfanyl]-1-(furan-2-ylmethyl)tetrazole
CID 134001576
5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18130068
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 112785869
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 86932300
3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
2-(4-chlorophenyl)-4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 47094106
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole
CID 99785958
3-cyclopropyl-4-(furan-2-ylmethyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazole
CID 75413388
4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 78764169
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216832
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 30009155

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 55570595) is 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole is c1ccc(Cn2ccnc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1.
What is the InChIKey of 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is BUMBZORLXJDQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-2-5-16(6-3-1)13-25-11-10-22-19(25)15-28-21-24-23-20(17-8-9-17)26(21)14-18-7-4-12-27-18/h1-7,10-12,17H,8-9,13-15H2.
What are the key properties of 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 391.50 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 55570595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).