2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

C20H19N5OS — CID 1241061

IUPAC2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESC=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H19N5OS/c1-3-12-25-19(14-8-10-15(26-2)11-9-14)23-24-20(25)27-13-18-21-16-6-4-5-7-17(16)22-18/h3-11H,1,12-13H2,2H3,(H,21,22)
InChIKeyUTACMQFEMOHFHS-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.31
Rot. Bonds7

About 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 1241061) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID1241061
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESC=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H19N5OS/c1-3-12-25-19(14-8-10-15(26-2)11-9-14)23-24-20(25)27-13-18-21-16-6-4-5-7-17(16)22-18/h3-11H,1,12-13H2,2H3,(H,21,22)
InChIKeyUTACMQFEMOHFHS-UHFFFAOYSA-N
XLogP4.31
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 1241061) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is UTACMQFEMOHFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-3-12-25-19(14-8-10-15(26-2)11-9-14)23-24-20(25)27-13-18-21-16-6-4-5-7-17(16)22-18/h3-11H,1,12-13H2,2H3,(H,21,22).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 377.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 1241061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).