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

C10H18N4 — CID 170928373

IUPAC3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nnc2n1CCN(C(C)C)CC2
InChIInChI=1S/C10H18N4/c1-8(2)13-5-4-10-12-11-9(3)14(10)7-6-13/h8H,4-7H2,1-3H3
InChIKeyDDBTXXZNZYUYMA-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.85
Rot. Bonds1

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

3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 170928373) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID170928373
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC Name3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nnc2n1CCN(C(C)C)CC2
InChIInChI=1S/C10H18N4/c1-8(2)13-5-4-10-12-11-9(3)14(10)7-6-13/h8H,4-7H2,1-3H3
InChIKeyDDBTXXZNZYUYMA-UHFFFAOYSA-N
XLogP0.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
6,7,8,9-Tetrahydro-3-methyl-5H-1,2,4-triazolo(4,3-d)(1,4)diazepine
CID 59006429
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-N-methylpropan-2-amine
CID 97381616
N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
CID 110262953
3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine dihydrochloride
CID 177800593
3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2316790
[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-Methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910726
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 45097648

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 170928373) is 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cc1nnc2n1CCN(C(C)C)CC2.
What is the InChIKey of 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is DDBTXXZNZYUYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4/c1-8(2)13-5-4-10-12-11-9(3)14(10)7-6-13/h8H,4-7H2,1-3H3.
What are the key properties of 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 194.28 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 170928373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).