1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C19H21N7O3 — CID 58976478

IUPAC1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3nc4ccccc4n3C)n2)cc(OC)c1OC
InChIInChI=1S/C19H21N7O3/c1-25-13-8-6-5-7-12(13)22-19(25)26-17(20)23-18(24-26)21-11-9-14(27-2)16(29-4)15(10-11)28-3/h5-10H,1-4H3,(H3,20,21,23,24)
InChIKeyWSZIZBPJAIPSEM-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.51
Rot. Bonds6

About 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976478) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976478
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3nc4ccccc4n3C)n2)cc(OC)c1OC
InChIInChI=1S/C19H21N7O3/c1-25-13-8-6-5-7-12(13)22-19(25)26-17(20)23-18(24-26)21-11-9-14(27-2)16(29-4)15(10-11)28-3/h5-10H,1-4H3,(H3,20,21,23,24)
InChIKeyWSZIZBPJAIPSEM-UHFFFAOYSA-N
XLogP2.51
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 58976478) is 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3nc4ccccc4n3C)n2)cc(OC)c1OC.
What is the InChIKey of 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is WSZIZBPJAIPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-25-13-8-6-5-7-12(13)22-19(25)26-17(20)23-18(24-26)21-11-9-14(27-2)16(29-4)15(10-11)28-3/h5-10H,1-4H3,(H3,20,21,23,24).
What are the key properties of 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 395.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).