3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide

C27H25N7O2 — CID 164575846

IUPAC3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn(-c3ccccc3C)nn2)cc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C27H25N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h4-14,16H,3,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)
InChIKeyQQDZTTUGTUHXSR-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.40
Rot. Bonds7

About 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide

3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide (PubChem CID 164575846) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide.

Molecular Properties

Compound Name3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide
PubChem CID164575846
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(C(=O)NCc2cn(-c3ccccc3C)nn2)cc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C27H25N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h4-14,16H,3,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)
InChIKeyQQDZTTUGTUHXSR-UHFFFAOYSA-N
XLogP4.40
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide?
The IUPAC name of 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide (CID 164575846) is 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide.
What is the SMILES notation for 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide?
The canonical SMILES for 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide is CCC(=O)Nc1cc(C(=O)NCc2cn(-c3ccccc3C)nn2)cc(-c2n[nH]c3ccccc23)c1.
What is the InChIKey of 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide?
The InChIKey is QQDZTTUGTUHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h4-14,16H,3,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32).
What are the key properties of 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide?
3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide has a molecular weight of 479.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide is sourced from PubChem (CID 164575846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).