[3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole

C41H34N10O — CID 68736804

IUPAC[3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole
SMILESO=C(c1ccccc1)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1.c1ccc(CCCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIInChI=1S/C23H17N5O.C18H17N5/c29-23(17-9-5-2-6-10-17)22-21(18-11-12-20-19(13-18)14-24-25-20)26-27-28(22)15-16-7-3-1-4-8-16;1-2-5-14(6-3-1)7-4-8-16-13-23(22-20-16)17-9-10-18-15(11-17)12-19-21-18/h1-14H,15H2,(H,24,25);1-3,5-6,9-13H,4,7-8H2,(H,19,21)
InChIKeyFSCUMSHTCFBAQD-UHFFFAOYSA-N
MW682.79 g/mol
LogP7.42
Rot. Bonds10

About [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole

[3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole (PubChem CID 68736804) has the molecular formula C41H34N10O and a molecular weight of 682.79 g/mol. Its IUPAC name is [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole.

Molecular Properties

Compound Name[3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole
PubChem CID68736804
Molecular FormulaC41H34N10O
Molecular Weight682.79 g/mol
Exact Mass682.29
IUPAC Name[3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole
SMILESO=C(c1ccccc1)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1.c1ccc(CCCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIInChI=1S/C23H17N5O.C18H17N5/c29-23(17-9-5-2-6-10-17)22-21(18-11-12-20-19(13-18)14-24-25-20)26-27-28(22)15-16-7-3-1-4-8-16;1-2-5-14(6-3-1)7-4-8-16-13-23(22-20-16)17-9-10-18-15(11-17)12-19-21-18/h1-14H,15H2,(H,24,25);1-3,5-6,9-13H,4,7-8H2,(H,19,21)
InChIKeyFSCUMSHTCFBAQD-UHFFFAOYSA-N
XLogP7.42
TPSA135.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole?
The IUPAC name of [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole (CID 68736804) is [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole.
What is the SMILES notation for [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole?
The canonical SMILES for [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole is O=C(c1ccccc1)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1.c1ccc(CCCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1.
What is the InChIKey of [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole?
The InChIKey is FSCUMSHTCFBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O.C18H17N5/c29-23(17-9-5-2-6-10-17)22-21(18-11-12-20-19(13-18)14-24-25-20)26-27-28(22)15-16-7-3-1-4-8-16;1-2-5-14(6-3-1)7-4-8-16-13-23(22-20-16)17-9-10-18-15(11-17)12-19-21-18/h1-14H,15H2,(H,24,25);1-3,5-6,9-13H,4,7-8H2,(H,19,21).
What are the key properties of [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole?
[3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole has a molecular weight of 682.79 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-5-(1H-indazol-5-yl)triazol-4-yl]-phenylmethanone;5-[4-(3-phenylpropyl)triazol-1-yl]-1H-indazole is sourced from PubChem (CID 68736804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).