N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

C21H22N8O — CID 166579089

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
SMILESCCn1nccc1CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C21H22N8O/c1-2-29-18(8-11-25-29)13-24-21(30)16-4-3-5-17(12-16)23-14-19-26-20(28-27-19)15-6-9-22-10-7-15/h3-12,23H,2,13-14H2,1H3,(H,24,30)(H,26,27,28)
InChIKeySKYANGABJDULSM-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.63
Rot. Bonds8

About N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (PubChem CID 166579089) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
PubChem CID166579089
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
SMILESCCn1nccc1CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C21H22N8O/c1-2-29-18(8-11-25-29)13-24-21(30)16-4-3-5-17(12-16)23-14-19-26-20(28-27-19)15-6-9-22-10-7-15/h3-12,23H,2,13-14H2,1H3,(H,24,30)(H,26,27,28)
InChIKeySKYANGABJDULSM-UHFFFAOYSA-N
XLogP2.63
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579476
N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 162365843
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 167304675
N-[[2-ethyl-5-[2-[3-[[[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzoyl]amino]methyl]-1,2,4-triazol-4-yl]cyclopropyl]triazol-4-yl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166874866
N-(1-pyridin-4-ylcyclopropyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579255
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 117074450
4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 162366189
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 162365681
3-(furan-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 91773049
N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 56523981
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (CID 166579089) is N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is CCn1nccc1CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The InChIKey is SKYANGABJDULSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-2-29-18(8-11-25-29)13-24-21(30)16-4-3-5-17(12-16)23-14-19-26-20(28-27-19)15-6-9-22-10-7-15/h3-12,23H,2,13-14H2,1H3,(H,24,30)(H,26,27,28).
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide has a molecular weight of 402.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 166579089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).