6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C17H22N6S — CID 118743180

IUPAC6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1nc(C)n(CC2CN(Cc3cccs3)Cc3nccn3C2)n1
InChIInChI=1S/C17H22N6S/c1-13-19-14(2)23(20-13)10-15-8-21(11-16-4-3-7-24-16)12-17-18-5-6-22(17)9-15/h3-7,15H,8-12H2,1-2H3
InChIKeyMNYMMWCRQKZEAQ-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.49
Rot. Bonds4

About 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118743180) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118743180
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1nc(C)n(CC2CN(Cc3cccs3)Cc3nccn3C2)n1
InChIInChI=1S/C17H22N6S/c1-13-19-14(2)23(20-13)10-15-8-21(11-16-4-3-7-24-16)12-17-18-5-6-22(17)9-15/h3-7,15H,8-12H2,1-2H3
InChIKeyMNYMMWCRQKZEAQ-UHFFFAOYSA-N
XLogP2.49
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]-N-(thiophen-2-ylmethyl)propan-1-amine
CID 16676786
1-[(5-Methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97519555
8-(Thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743712
8-[(5-Methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743721
8-[(5-Methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118744384
8-(Thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118745165
N-ethyl-N-[[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine
CID 118746154
N,N-dimethyl-1-[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine
CID 118746799
N,N-dimethyl-1-(5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}-3-thienyl)methanamine
CID 70783955
N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine
CID 74231428
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743179
8-(Thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743711

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118743180) is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is Cc1nc(C)n(CC2CN(Cc3cccs3)Cc3nccn3C2)n1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is MNYMMWCRQKZEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-13-19-14(2)23(20-13)10-15-8-21(11-16-4-3-7-24-16)12-17-18-5-6-22(17)9-15/h3-7,15H,8-12H2,1-2H3.
What are the key properties of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 342.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118743180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).