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

C18H22N6S — CID 52662315

IUPAC3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1ccnc1CSc1nnc(CN2CCCC2)n1-c1ccccc1
InChIInChI=1S/C18H22N6S/c1-22-12-9-19-17(22)14-25-18-21-20-16(13-23-10-5-6-11-23)24(18)15-7-3-2-4-8-15/h2-4,7-9,12H,5-6,10-11,13-14H2,1H3
InChIKeyYUEHVHJYSHTFPN-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.89
Rot. Bonds6

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

3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 52662315) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID52662315
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1ccnc1CSc1nnc(CN2CCCC2)n1-c1ccccc1
InChIInChI=1S/C18H22N6S/c1-22-12-9-19-17(22)14-25-18-21-20-16(13-23-10-5-6-11-23)24(18)15-7-3-2-4-8-15/h2-4,7-9,12H,5-6,10-11,13-14H2,1H3
InChIKeyYUEHVHJYSHTFPN-UHFFFAOYSA-N
XLogP2.89
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 52662315) is 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1ccnc1CSc1nnc(CN2CCCC2)n1-c1ccccc1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is YUEHVHJYSHTFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-22-12-9-19-17(22)14-25-18-21-20-16(13-23-10-5-6-11-23)24(18)15-7-3-2-4-8-15/h2-4,7-9,12H,5-6,10-11,13-14H2,1H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 354.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 52662315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).