3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide

C22H22N6O2 — CID 68737902

IUPAC3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCC1CCOC1)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIInChI=1S/C22H22N6O2/c29-22(23-11-16-8-9-30-14-16)21-20(17-6-7-19-18(10-17)12-24-25-19)26-27-28(21)13-15-4-2-1-3-5-15/h1-7,10,12,16H,8-9,11,13-14H2,(H,23,29)(H,24,25)
InChIKeyPYVROCXEBLKGQO-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.64
Rot. Bonds6

About 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide

3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide (PubChem CID 68737902) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide
PubChem CID68737902
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCC1CCOC1)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIInChI=1S/C22H22N6O2/c29-22(23-11-16-8-9-30-14-16)21-20(17-6-7-19-18(10-17)12-24-25-19)26-27-28(21)13-15-4-2-1-3-5-15/h1-7,10,12,16H,8-9,11,13-14H2,(H,23,29)(H,24,25)
InChIKeyPYVROCXEBLKGQO-UHFFFAOYSA-N
XLogP2.64
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide (CID 68737902) is 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide is O=C(NCC1CCOC1)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is PYVROCXEBLKGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-22(23-11-16-8-9-30-14-16)21-20(17-6-7-19-18(10-17)12-24-25-19)26-27-28(21)13-15-4-2-1-3-5-15/h1-7,10,12,16H,8-9,11,13-14H2,(H,23,29)(H,24,25).
What are the key properties of 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide?
3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 68737902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).