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

C21H21N9O — CID 167304675

IUPACN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
SMILESO=C(NCc1nncn1C1CC1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C21H21N9O/c31-21(24-12-19-28-25-13-30(19)17-4-5-17)15-2-1-3-16(10-15)23-11-18-26-20(29-27-18)14-6-8-22-9-7-14/h1-3,6-10,13,17,23H,4-5,11-12H2,(H,24,31)(H,26,27,29)
InChIKeyHLYOEWPUGFQDCJ-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.34
Rot. Bonds8

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

N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (PubChem CID 167304675) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
PubChem CID167304675
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
SMILESO=C(NCc1nncn1C1CC1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C21H21N9O/c31-21(24-12-19-28-25-13-30(19)17-4-5-17)15-2-1-3-16(10-15)23-11-18-26-20(29-27-18)14-6-8-22-9-7-14/h1-3,6-10,13,17,23H,4-5,11-12H2,(H,24,31)(H,26,27,29)
InChIKeyHLYOEWPUGFQDCJ-UHFFFAOYSA-N
XLogP2.34
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 162365843
N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579089
N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579476
N-(1-pyridin-4-ylcyclopropyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579255
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
4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 162366189
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 117074450
1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
CID 70786329
3-(furan-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 91773049
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
N-[[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutyl]amino]phenyl]methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 177370489

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The IUPAC name of 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) is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.
What is the SMILES notation for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The canonical SMILES for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is O=C(NCc1nncn1C1CC1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1.
What is the InChIKey of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The InChIKey is HLYOEWPUGFQDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O/c31-21(24-12-19-28-25-13-30(19)17-4-5-17)15-2-1-3-16(10-15)23-11-18-26-20(29-27-18)14-6-8-22-9-7-14/h1-3,6-10,13,17,23H,4-5,11-12H2,(H,24,31)(H,26,27,29).
What are the key properties of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide has a molecular weight of 415.46 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 167304675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).