N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide

C21H21N7O2 — CID 162657007

IUPACN-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1C
InChIInChI=1S/C21H21N7O2/c1-13-3-5-17(7-14(13)2)25-21(30)20-23-12-28(27-20)11-19(29)22-9-15-4-6-18-16(8-15)10-24-26-18/h3-8,10,12H,9,11H2,1-2H3,(H,22,29)(H,24,26)(H,25,30)
InChIKeyAWAZCGKIQYIHLD-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.34
Rot. Bonds6

About N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 162657007) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide
PubChem CID162657007
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1C
InChIInChI=1S/C21H21N7O2/c1-13-3-5-17(7-14(13)2)25-21(30)20-23-12-28(27-20)11-19(29)22-9-15-4-6-18-16(8-15)10-24-26-18/h3-8,10,12H,9,11H2,1-2H3,(H,22,29)(H,24,26)(H,25,30)
InChIKeyAWAZCGKIQYIHLD-UHFFFAOYSA-N
XLogP2.34
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 165111571
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CID 9404002
N-(1H-indazol-5-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 134037553
N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide
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CID 65311684
N-(1H-indazol-5-yl)-2,4-dimethylfuran-3-carboxamide
CID 112527200
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CID 17163732
1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 46903467
1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248150
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CID 23570801
N-(1H-indazol-5-yl)-3-methylthiophene-2-carboxamide
CID 112527198

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide (CID 162657007) is N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is AWAZCGKIQYIHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13-3-5-17(7-14(13)2)25-21(30)20-23-12-28(27-20)11-19(29)22-9-15-4-6-18-16(8-15)10-24-26-18/h3-8,10,12H,9,11H2,1-2H3,(H,22,29)(H,24,26)(H,25,30).
What are the key properties of N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162657007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).