3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide

C21H26N6O2 — CID 166371837

IUPAC3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide
SMILESCC(C)C(O)c1cn(Cc2cccc(C(=O)NC3CCc4cn[nH]c4C3)c2)nn1
InChIInChI=1S/C21H26N6O2/c1-13(2)20(28)19-12-27(26-25-19)11-14-4-3-5-15(8-14)21(29)23-17-7-6-16-10-22-24-18(16)9-17/h3-5,8,10,12-13,17,20,28H,6-7,9,11H2,1-2H3,(H,22,24)(H,23,29)
InChIKeyVRLWVRPLTNQSCP-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.03
Rot. Bonds6

About 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide

3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide (PubChem CID 166371837) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide.

Molecular Properties

Compound Name3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide
PubChem CID166371837
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide
SMILESCC(C)C(O)c1cn(Cc2cccc(C(=O)NC3CCc4cn[nH]c4C3)c2)nn1
InChIInChI=1S/C21H26N6O2/c1-13(2)20(28)19-12-27(26-25-19)11-14-4-3-5-15(8-14)21(29)23-17-7-6-16-10-22-24-18(16)9-17/h3-5,8,10,12-13,17,20,28H,6-7,9,11H2,1-2H3,(H,22,24)(H,23,29)
InChIKeyVRLWVRPLTNQSCP-UHFFFAOYSA-N
XLogP2.03
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
CID 126769620
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-3-(triazol-1-ylmethyl)benzamide
CID 166243873
3-(3-hydroxy-3-methylbutyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
CID 70713171
3-(oxolan-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide
CID 127684249
2-methoxy-N-[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrimidine-5-carboxamide
CID 126451545
N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)acetamide
CID 20546780
5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]furan-2-carboxamide
CID 126445682
1,5-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)pyrazole-3-carboxamide
CID 127463103
1-(2-propan-2-yl-6-prop-2-enylphenyl)-3-[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea
CID 124733221
tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)carbamate
CID 68757924
2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037524
N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)prop-2-enamide
CID 126821504

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide?
The IUPAC name of 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide (CID 166371837) is 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide.
What is the SMILES notation for 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide?
The canonical SMILES for 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide is CC(C)C(O)c1cn(Cc2cccc(C(=O)NC3CCc4cn[nH]c4C3)c2)nn1.
What is the InChIKey of 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide?
The InChIKey is VRLWVRPLTNQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13(2)20(28)19-12-27(26-25-19)11-14-4-3-5-15(8-14)21(29)23-17-7-6-16-10-22-24-18(16)9-17/h3-5,8,10,12-13,17,20,28H,6-7,9,11H2,1-2H3,(H,22,24)(H,23,29).
What are the key properties of 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide?
3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide has a molecular weight of 394.48 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)benzamide is sourced from PubChem (CID 166371837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).