6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride

C6H12Cl2N4 — CID 146049624

IUPAC6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride
SMILESCl.Cl.c1nnc2n1CCNCC2
InChIInChI=1S/C6H10N4.2ClH/c1-2-7-3-4-10-5-8-9-6(1)10;;/h5,7H,1-4H2;2*1H
InChIKeyBXHQMUHFYQPTIX-UHFFFAOYSA-N
MW211.10 g/mol
LogP0.27
Rot. Bonds

About 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride (PubChem CID 146049624) has the molecular formula C6H12Cl2N4 and a molecular weight of 211.10 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride
PubChem CID146049624
Molecular FormulaC6H12Cl2N4
Molecular Weight211.10 g/mol
Exact Mass210.04
IUPAC Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride
SMILESCl.Cl.c1nnc2n1CCNCC2
InChIInChI=1S/C6H10N4.2ClH/c1-2-7-3-4-10-5-8-9-6(1)10;;/h5,7H,1-4H2;2*1H
InChIKeyBXHQMUHFYQPTIX-UHFFFAOYSA-N
XLogP0.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 14180504
6,7,8,9-Tetrahydro-3-methyl-5H-1,2,4-triazolo(4,3-d)(1,4)diazepine
CID 59006429
2-(4-Methyl-4H-1,2,4-triazol-3-yl)ethanamine dihydrochloride
CID 44118466
2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 50988341
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-7-amine dihydrochloride
CID 165993296
3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine dihydrochloride
CID 177800593
3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 84050480
3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride
CID 68810407
3-(Trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-A][1,4]diazepine
CID 68810408
3-(Trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-D][1,4]diazepine
CID 68810413
6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-D][1,4]diazepine
CID 72212994
5H,6H,7H,8H,9H-[1,2,4]Triazolo[4,3-a]azepin-7-amine
CID 129981476

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride?
The IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride (CID 146049624) is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride is Cl.Cl.c1nnc2n1CCNCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride?
The InChIKey is BXHQMUHFYQPTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4.2ClH/c1-2-7-3-4-10-5-8-9-6(1)10;;/h5,7H,1-4H2;2*1H.
What are the key properties of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride?
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride has a molecular weight of 211.10 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;dihydrochloride is sourced from PubChem (CID 146049624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).