N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C14H26N6O — CID 97381619

IUPACN,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCC(C)N(C)Cc1nnc2n1CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C14H26N6O/c1-11(2)18(5)10-13-16-15-12-6-7-19(8-9-20(12)13)14(21)17(3)4/h11H,6-10H2,1-5H3
InChIKeyZSQMRRIJMJFFCZ-UHFFFAOYSA-N
MW294.40 g/mol
LogP0.66
Rot. Bonds3

About N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 97381619) has the molecular formula C14H26N6O and a molecular weight of 294.40 g/mol. Its IUPAC name is N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID97381619
Molecular FormulaC14H26N6O
Molecular Weight294.40 g/mol
Exact Mass294.22
IUPAC NameN,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCC(C)N(C)Cc1nnc2n1CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C14H26N6O/c1-11(2)18(5)10-13-16-15-12-6-7-19(8-9-20(12)13)14(21)17(3)4/h11H,6-10H2,1-5H3
InChIKeyZSQMRRIJMJFFCZ-UHFFFAOYSA-N
XLogP0.66
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 75770504
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'-cyclopentyl-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91910795
1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71936024
9-Methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid
CID 68810938
N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155841446
N-[1-(7-isobutyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide
CID 45213388
N-ethyl-N'-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea
CID 56705977
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide
CID 56714737
3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one
CID 23382219
3-Methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 59006410
1-(3-Methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
CID 59006412

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 97381619) is N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is CC(C)N(C)Cc1nnc2n1CCN(C(=O)N(C)C)CC2.
What is the InChIKey of N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is ZSQMRRIJMJFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O/c1-11(2)18(5)10-13-16-15-12-6-7-19(8-9-20(12)13)14(21)17(3)4/h11H,6-10H2,1-5H3.
What are the key properties of N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 294.40 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 97381619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).