(1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone

C11H19N5O — CID 114686152

IUPAC(1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone
SMILESCN1CCCN(C)C(C(=O)c2cnnn2C)C1
InChIInChI=1S/C11H19N5O/c1-14-5-4-6-15(2)10(8-14)11(17)9-7-12-13-16(9)3/h7,10H,4-6,8H2,1-3H3
InChIKeyOFCCHSHZYKLQSW-UHFFFAOYSA-N
MW237.31 g/mol
LogP-0.37
Rot. Bonds2

About (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone

(1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone (PubChem CID 114686152) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone
PubChem CID114686152
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name(1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone
SMILESCN1CCCN(C)C(C(=O)c2cnnn2C)C1
InChIInChI=1S/C11H19N5O/c1-14-5-4-6-15(2)10(8-14)11(17)9-7-12-13-16(9)3/h7,10H,4-6,8H2,1-3H3
InChIKeyOFCCHSHZYKLQSW-UHFFFAOYSA-N
XLogP-0.37
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclobutyl-(3-methyltriazol-4-yl)methanone
CID 114685839
(3-methyltriazol-4-yl)-(oxan-2-yl)methanone
CID 115806840
3-methyltriazole-4-carbonyl chloride
CID 119095890
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100694661
(3-methyltriazol-4-yl)-(oxolan-3-yl)methanone
CID 114685879
2-bicyclo[2.2.1]heptanyl-(3-methyltriazol-4-yl)methanone
CID 114686193
2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone
CID 103457863
(2-amino-5-methyl-3-pyridinyl)-(1,4-dimethylpiperazin-2-yl)methanone
CID 79658548
1-(3-methyltriazol-4-yl)-2-pyrrolidin-2-ylethanone
CID 114691913
1-(3-methyltriazol-4-yl)propan-1-one
CID 114685623
(1-hydroxycyclohexyl)-(3-methyltriazol-4-yl)methanone
CID 103449684
1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347344

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone (CID 114686152) is (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone is CN1CCCN(C)C(C(=O)c2cnnn2C)C1.
What is the InChIKey of (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is OFCCHSHZYKLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-14-5-4-6-15(2)10(8-14)11(17)9-7-12-13-16(9)3/h7,10H,4-6,8H2,1-3H3.
What are the key properties of (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone?
(1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 237.31 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 114686152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).