(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone

C9H15N5O — CID 112732680

IUPAC(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
SMILESCN1CCCN(C(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C9H15N5O/c1-13-3-2-4-14(6-5-13)9(15)8-7-10-12-11-8/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyDBKMHEDZLXSBSQ-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.42
Rot. Bonds1

About (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone

(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone (PubChem CID 112732680) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
PubChem CID112732680
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
SMILESCN1CCCN(C(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C9H15N5O/c1-13-3-2-4-14(6-5-13)9(15)8-7-10-12-11-8/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyDBKMHEDZLXSBSQ-UHFFFAOYSA-N
XLogP-0.42
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
[4-(2-hydroxyethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 110475446
[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 133127319
N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 112733403
(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 79005614
1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone
CID 78968241
(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 80662677
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
CID 63998879
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
CID 97240980
[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
CID 127369900
[4-methyl-4-(methylamino)piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115304598
(4-piperidin-1-ylpiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 78968357

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone (CID 112732680) is (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone is CN1CCCN(C(=O)c2cn[nH]n2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is DBKMHEDZLXSBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c1-13-3-2-4-14(6-5-13)9(15)8-7-10-12-11-8/h7H,2-6H2,1H3,(H,10,11,12).
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 209.25 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 112732680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).