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

C15H23N7O — CID 51083699

IUPAC1-(1-imidazol-1-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCC(Cn1ccnc1)NC(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H23N7O/c1-12(10-21-8-6-16-11-21)18-15(23)17-9-14-20-19-13-5-3-2-4-7-22(13)14/h6,8,11-12H,2-5,7,9-10H2,1H3,(H2,17,18,23)
InChIKeyVAOGWGMEIPCJEJ-UHFFFAOYSA-N
MW317.40 g/mol
LogP1.09
Rot. Bonds5

About 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

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 (PubChem CID 51083699) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(1-imidazol-1-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID51083699
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name1-(1-imidazol-1-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCC(Cn1ccnc1)NC(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H23N7O/c1-12(10-21-8-6-16-11-21)18-15(23)17-9-14-20-19-13-5-3-2-4-7-22(13)14/h6,8,11-12H,2-5,7,9-10H2,1H3,(H2,17,18,23)
InChIKeyVAOGWGMEIPCJEJ-UHFFFAOYSA-N
XLogP1.09
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-(2-imidazol-1-ylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505813
1-(2-Imidazol-1-ylethyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53521957
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1H-imidazol-1-yl)propan-2-amine
CID 56713810
1-(3-Imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71894160
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 86769639
N-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 118744932
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methyl-1H-imidazole-2-carboxamide
CID 91922592
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 127344803
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
6-(1,2,4-Triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131663422
N-[3-(1H-imidazol-1-yl)propyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Cn1ccnc1)NC(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 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?
The InChIKey is VAOGWGMEIPCJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O/c1-12(10-21-8-6-16-11-21)18-15(23)17-9-14-20-19-13-5-3-2-4-7-22(13)14/h6,8,11-12H,2-5,7,9-10H2,1H3,(H2,17,18,23).
What are the key properties of 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?
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 has a molecular weight of 317.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51083699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).