5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine

C24H31N7 — CID 75297705

IUPAC5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine
SMILESCN(C)c1ccc(-c2c(C3CCC4NNC(N)C4C3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C24H31N7/c1-30(2)19-11-8-17(9-12-19)23-22(18-10-13-21-20(14-18)24(25)28-26-21)27-29-31(23)15-16-6-4-3-5-7-16/h3-9,11-12,18,20-21,24,26,28H,10,13-15,25H2,1-2H3
InChIKeyUMWCZVAKLIFMDN-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.70
Rot. Bonds5

About 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine

5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine (PubChem CID 75297705) has the molecular formula C24H31N7 and a molecular weight of 417.56 g/mol. Its IUPAC name is 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine.

Molecular Properties

Compound Name5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine
PubChem CID75297705
Molecular FormulaC24H31N7
Molecular Weight417.56 g/mol
Exact Mass417.26
IUPAC Name5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine
SMILESCN(C)c1ccc(-c2c(C3CCC4NNC(N)C4C3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C24H31N7/c1-30(2)19-11-8-17(9-12-19)23-22(18-10-13-21-20(14-18)24(25)28-26-21)27-29-31(23)15-16-6-4-3-5-7-16/h3-9,11-12,18,20-21,24,26,28H,10,13-15,25H2,1-2H3
InChIKeyUMWCZVAKLIFMDN-UHFFFAOYSA-N
XLogP2.70
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine?
The IUPAC name of 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine (CID 75297705) is 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine.
What is the SMILES notation for 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine?
The canonical SMILES for 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine is CN(C)c1ccc(-c2c(C3CCC4NNC(N)C4C3)nnn2Cc2ccccc2)cc1.
What is the InChIKey of 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine?
The InChIKey is UMWCZVAKLIFMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7/c1-30(2)19-11-8-17(9-12-19)23-22(18-10-13-21-20(14-18)24(25)28-26-21)27-29-31(23)15-16-6-4-3-5-7-16/h3-9,11-12,18,20-21,24,26,28H,10,13-15,25H2,1-2H3.
What are the key properties of 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine?
5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine has a molecular weight of 417.56 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-benzyl-5-[4-(dimethylamino)phenyl]triazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-amine is sourced from PubChem (CID 75297705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).