3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole

C18H19N5S — CID 56877560

IUPAC3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1Cn1ccnc1-c1c(C)sc2ccccc12
InChIInChI=1S/C18H19N5S/c1-3-9-23-12-20-21-16(23)11-22-10-8-19-18(22)17-13(2)24-15-7-5-4-6-14(15)17/h4-8,10,12H,3,9,11H2,1-2H3
InChIKeyQXOCELPTTVDJFZ-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.12
Rot. Bonds5

About 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole

3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole (PubChem CID 56877560) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole
PubChem CID56877560
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1Cn1ccnc1-c1c(C)sc2ccccc12
InChIInChI=1S/C18H19N5S/c1-3-9-23-12-20-21-16(23)11-22-10-8-19-18(22)17-13(2)24-15-7-5-4-6-14(15)17/h4-8,10,12H,3,9,11H2,1-2H3
InChIKeyQXOCELPTTVDJFZ-UHFFFAOYSA-N
XLogP4.12
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole (CID 56877560) is 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole is CCCn1cnnc1Cn1ccnc1-c1c(C)sc2ccccc12.
What is the InChIKey of 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole?
The InChIKey is QXOCELPTTVDJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c1-3-9-23-12-20-21-16(23)11-22-10-8-19-18(22)17-13(2)24-15-7-5-4-6-14(15)17/h4-8,10,12H,3,9,11H2,1-2H3.
What are the key properties of 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole?
3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole has a molecular weight of 337.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 56877560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).