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

C22H22N6O2 — CID 44601553

IUPACN-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ccc4c3)n2)cc1C
InChIInChI=1S/C22H22N6O2/c1-14-3-5-18(9-15(14)2)26-22(30)21-25-13-28(27-21)12-20(29)24-11-16-4-6-19-17(10-16)7-8-23-19/h3-10,13,23H,11-12H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyZXJRKITVCOBQCY-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.94
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 44601553) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide
PubChem CID44601553
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ccc4c3)n2)cc1C
InChIInChI=1S/C22H22N6O2/c1-14-3-5-18(9-15(14)2)26-22(30)21-25-13-28(27-21)12-20(29)24-11-16-4-6-19-17(10-16)7-8-23-19/h3-10,13,23H,11-12H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyZXJRKITVCOBQCY-UHFFFAOYSA-N
XLogP2.94
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide (CID 44601553) is N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ccc4c3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ZXJRKITVCOBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-3-5-18(9-15(14)2)26-22(30)21-25-13-28(27-21)12-20(29)24-11-16-4-6-19-17(10-16)7-8-23-19/h3-10,13,23H,11-12H2,1-2H3,(H,24,29)(H,26,30).
What are the key properties of N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[2-(1H-indol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 44601553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).