[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone

C21H24N6O2 — CID 58976439

IUPAC[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone
SMILESCOc1ccccc1Nc1nc(N)n(-c2ccc(C(=O)N3CCCCC3)cc2)n1
InChIInChI=1S/C21H24N6O2/c1-29-18-8-4-3-7-17(18)23-21-24-20(22)27(25-21)16-11-9-15(10-12-16)19(28)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-14H2,1H3,(H3,22,23,24,25)
InChIKeyRTPPKNHKAXABKF-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.23
Rot. Bonds5

About [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone

[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 58976439) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID58976439
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone
SMILESCOc1ccccc1Nc1nc(N)n(-c2ccc(C(=O)N3CCCCC3)cc2)n1
InChIInChI=1S/C21H24N6O2/c1-29-18-8-4-3-7-17(18)23-21-24-20(22)27(25-21)16-11-9-15(10-12-16)19(28)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-14H2,1H3,(H3,22,23,24,25)
InChIKeyRTPPKNHKAXABKF-UHFFFAOYSA-N
XLogP3.23
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methoxyanilino)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 54817219
[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 58976629
[2-(2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253755
3-N-(2-methoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976859
[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 35221728
ethyl 4-[2-(2-methoxyanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261901
3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
CID 58976674
3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzamide
CID 109056708
[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250025
N-(2-methoxyphenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55349253
4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide
CID 68958716
azepan-1-yl-[6-(2-propan-2-yloxyanilino)-3-pyridinyl]methanone
CID 109162030

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone (CID 58976439) is [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone is COc1ccccc1Nc1nc(N)n(-c2ccc(C(=O)N3CCCCC3)cc2)n1.
What is the InChIKey of [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is RTPPKNHKAXABKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-29-18-8-4-3-7-17(18)23-21-24-20(22)27(25-21)16-11-9-15(10-12-16)19(28)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-14H2,1H3,(H3,22,23,24,25).
What are the key properties of [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone?
[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 392.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58976439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).