(1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

C18H24N6O — CID 155871604

IUPAC(1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCC1(C(=O)N2CCc3nnc(Cn4cccn4)n3CC2)CC=CCC1
InChIInChI=1S/C18H24N6O/c1-18(7-3-2-4-8-18)17(25)22-11-6-15-20-21-16(24(15)13-12-22)14-23-10-5-9-19-23/h2-3,5,9-10H,4,6-8,11-14H2,1H3
InChIKeyQRHUDVKCYRAODA-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.65
Rot. Bonds3

About (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

(1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 155871604) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID155871604
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCC1(C(=O)N2CCc3nnc(Cn4cccn4)n3CC2)CC=CCC1
InChIInChI=1S/C18H24N6O/c1-18(7-3-2-4-8-18)17(25)22-11-6-15-20-21-16(24(15)13-12-22)14-23-10-5-9-19-23/h2-3,5,9-10H,4,6-8,11-14H2,1H3
InChIKeyQRHUDVKCYRAODA-UHFFFAOYSA-N
XLogP1.65
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone with MolForge

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Related Compounds

1-({4-methyl-5-[1-(1H-pyrazol-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
CID 72903138
(1-Fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131685311
Cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869522
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutanoyl)piperidine
CID 72855125
2-pyrazol-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46480110
N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-pyrazol-1-yl)butanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70706729
N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70713374
3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 70779570
3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 71896157
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-pent-4-enoylpiperidine
CID 72854864
4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-pent-4-enoylpiperidine
CID 72874275
3-{1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 72879051

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 155871604) is (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is CC1(C(=O)N2CCc3nnc(Cn4cccn4)n3CC2)CC=CCC1.
What is the InChIKey of (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is QRHUDVKCYRAODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-18(7-3-2-4-8-18)17(25)22-11-6-15-20-21-16(24(15)13-12-22)14-23-10-5-9-19-23/h2-3,5,9-10H,4,6-8,11-14H2,1H3.
What are the key properties of (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
(1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohex-3-en-1-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 155871604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).