N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide

C15H20N6O — CID 91922592

IUPACN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)NC1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C15H20N6O/c1-20-9-7-16-14(20)15(22)17-11-4-5-12-18-19-13(10-2-3-10)21(12)8-6-11/h7,9-11H,2-6,8H2,1H3,(H,17,22)
InChIKeyAJJYCAVUBHUXHL-UHFFFAOYSA-N
MW300.37 g/mol
LogP1.02
Rot. Bonds3

About N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide

N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide (PubChem CID 91922592) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide
PubChem CID91922592
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)NC1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C15H20N6O/c1-20-9-7-16-14(20)15(22)17-11-4-5-12-18-19-13(10-2-3-10)21(12)8-6-11/h7,9-11H,2-6,8H2,1H3,(H,17,22)
InChIKeyAJJYCAVUBHUXHL-UHFFFAOYSA-N
XLogP1.02
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide
CID 72860398
N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide
CID 72922086
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 125443784
1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide
CID 164636829
2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
CID 45175362
N-[2-[6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide
CID 131663151
2-[5-(1-amino-2-methylpropyl)-3-methyl-1,2,4-triazol-1-yl]-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]acetamide
CID 168452780
1-(1-imidazol-1-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083699
N-(1-imidazol-1-ylpropan-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55683624
N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-imidazole-2-carboxamide
CID 56739950
N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 62351706
N-[(1-ethylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 62351707

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide (CID 91922592) is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)NC1CCc2nnc(C3CC3)n2CC1.
What is the InChIKey of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide?
The InChIKey is AJJYCAVUBHUXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c1-20-9-7-16-14(20)15(22)17-11-4-5-12-18-19-13(10-2-3-10)21(12)8-6-11/h7,9-11H,2-6,8H2,1H3,(H,17,22).
What are the key properties of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide?
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide has a molecular weight of 300.37 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 91922592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).