5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

C18H21N7O2 — CID 145408010

IUPAC5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCN1C(=O)CCCn2nccc21.NC(=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C10H10N4O.C8H11N3O/c11-9(15)10-12-8(13-14-10)6-7-4-2-1-3-5-7;1-10-7-4-5-9-11(7)6-2-3-8(10)12/h1-5H,6H2,(H2,11,15)(H,12,13,14);4-5H,2-3,6H2,1H3
InChIKeyGBKDIRZMNWVQIU-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.13
Rot. Bonds3

About 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (PubChem CID 145408010) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.

Molecular Properties

Compound Name5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
PubChem CID145408010
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCN1C(=O)CCCn2nccc21.NC(=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C10H10N4O.C8H11N3O/c11-9(15)10-12-8(13-14-10)6-7-4-2-1-3-5-7;1-10-7-4-5-9-11(7)6-2-3-8(10)12/h1-5H,6H2,(H2,11,15)(H,12,13,14);4-5H,2-3,6H2,1H3
InChIKeyGBKDIRZMNWVQIU-UHFFFAOYSA-N
XLogP1.13
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The IUPAC name of 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (CID 145408010) is 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.
What is the SMILES notation for 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The canonical SMILES for 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is CN1C(=O)CCCn2nccc21.NC(=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The InChIKey is GBKDIRZMNWVQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O.C8H11N3O/c11-9(15)10-12-8(13-14-10)6-7-4-2-1-3-5-7;1-10-7-4-5-9-11(7)6-2-3-8(10)12/h1-5H,6H2,(H2,11,15)(H,12,13,14);4-5H,2-3,6H2,1H3.
What are the key properties of 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one has a molecular weight of 367.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is sourced from PubChem (CID 145408010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).