2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine

C12H15F3N6 — CID 155506513

IUPAC2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
SMILESCc1nc(-c2cn3c(n2)CCNCC3)n(CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N6/c1-8-17-11(21(19-8)7-12(13,14)15)9-6-20-5-4-16-3-2-10(20)18-9/h6,16H,2-5,7H2,1H3
InChIKeyZKJGTXVHQXVFDJ-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.16
Rot. Bonds2

About 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine

2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine (PubChem CID 155506513) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
PubChem CID155506513
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
SMILESCc1nc(-c2cn3c(n2)CCNCC3)n(CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N6/c1-8-17-11(21(19-8)7-12(13,14)15)9-6-20-5-4-16-3-2-10(20)18-9/h6,16H,2-5,7H2,1H3
InChIKeyZKJGTXVHQXVFDJ-UHFFFAOYSA-N
XLogP1.16
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The IUPAC name of 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine (CID 155506513) is 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine is Cc1nc(-c2cn3c(n2)CCNCC3)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The InChIKey is ZKJGTXVHQXVFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6/c1-8-17-11(21(19-8)7-12(13,14)15)9-6-20-5-4-16-3-2-10(20)18-9/h6,16H,2-5,7H2,1H3.
What are the key properties of 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine has a molecular weight of 300.29 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 155506513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).