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

C7H12N4 — CID 59006429

IUPAC3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nnc2n1CCNCC2
InChIInChI=1S/C7H12N4/c1-6-9-10-7-2-3-8-4-5-11(6)7/h8H,2-5H2,1H3
InChIKeyZEFRABOWIHXNKA-UHFFFAOYSA-N
MW152.20 g/mol
LogP-0.27
Rot. Bonds

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

3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 59006429) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID59006429
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nnc2n1CCNCC2
InChIInChI=1S/C7H12N4/c1-6-9-10-7-2-3-8-4-5-11(6)7/h8H,2-5H2,1H3
InChIKeyZEFRABOWIHXNKA-UHFFFAOYSA-N
XLogP-0.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 5-0.27
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)azepin-3-ylmethanamine
CID 4961908
1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 14180504
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)ethan-1-amine
CID 16370764
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine hydrochloride
CID 54595449
3-(dimethyl-4H-1,2,4-triazol-3-yl)propan-1-amine
CID 61353394
2-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 75493607
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-d)(1,4)diazepine dihydrochloride
CID 146049624
3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine dihydrochloride
CID 177800593
[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]amine dihydrochloride
CID 56722252
3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 84050480

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 59006429) is 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cc1nnc2n1CCNCC2.
What is the InChIKey of 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is ZEFRABOWIHXNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c1-6-9-10-7-2-3-8-4-5-11(6)7/h8H,2-5H2,1H3.
What are the key properties of 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 152.20 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 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 59006429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).