2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide

C15H19N5O2 — CID 118759606

IUPAC2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide
SMILESCOc1ccccc1C(=O)NCc1nnc2n1CCNCC2
InChIInChI=1S/C15H19N5O2/c1-22-12-5-3-2-4-11(12)15(21)17-10-14-19-18-13-6-7-16-8-9-20(13)14/h2-5,16H,6-10H2,1H3,(H,17,21)
InChIKeyIPKWKBRLOBHTBH-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.36
Rot. Bonds4

About 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide

2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide (PubChem CID 118759606) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide
PubChem CID118759606
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide
SMILESCOc1ccccc1C(=O)NCc1nnc2n1CCNCC2
InChIInChI=1S/C15H19N5O2/c1-22-12-5-3-2-4-11(12)15(21)17-10-14-19-18-13-6-7-16-8-9-20(13)14/h2-5,16H,6-10H2,1H3,(H,17,21)
InChIKeyIPKWKBRLOBHTBH-UHFFFAOYSA-N
XLogP0.36
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 133115221
N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 26350272
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 118759795
2-methoxy-N-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]benzamide
CID 113081619
2-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 36866031
3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
CID 163340773
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methoxybenzamide
CID 17007568
2-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91893525
2-methoxy-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 17007570
2-methoxy-N-piperidin-4-ylbenzamide
CID 16780894
2-methoxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346216

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide?
The IUPAC name of 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide (CID 118759606) is 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide?
The canonical SMILES for 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide is COc1ccccc1C(=O)NCc1nnc2n1CCNCC2.
What is the InChIKey of 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide?
The InChIKey is IPKWKBRLOBHTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-22-12-5-3-2-4-11(12)15(21)17-10-14-19-18-13-6-7-16-8-9-20(13)14/h2-5,16H,6-10H2,1H3,(H,17,21).
What are the key properties of 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide?
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide has a molecular weight of 301.35 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide is sourced from PubChem (CID 118759606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).