1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane

C16H23N5 — CID 56772203

IUPAC1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane
SMILESCc1ccc(-n2nncc2CN2CCCNCC2)cc1C
InChIInChI=1S/C16H23N5/c1-13-4-5-15(10-14(13)2)21-16(11-18-19-21)12-20-8-3-6-17-7-9-20/h4-5,10-11,17H,3,6-9,12H2,1-2H3
InChIKeyMZUQSIKCFACTIB-UHFFFAOYSA-N
MW285.40 g/mol
LogP1.68
Rot. Bonds3

About 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane

1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane (PubChem CID 56772203) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane
PubChem CID56772203
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane
SMILESCc1ccc(-n2nncc2CN2CCCNCC2)cc1C
InChIInChI=1S/C16H23N5/c1-13-4-5-15(10-14(13)2)21-16(11-18-19-21)12-20-8-3-6-17-7-9-20/h4-5,10-11,17H,3,6-9,12H2,1-2H3
InChIKeyMZUQSIKCFACTIB-UHFFFAOYSA-N
XLogP1.68
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane
CID 56772245
1-[[3-(4-fluoro-3-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane
CID 56772247
1-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]piperazine
CID 56772155
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride
CID 120834226
1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
2-(1,4-diazepan-1-ylmethyl)-4,6-dimethyl-1H-benzimidazole
CID 82946850
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane
CID 65245916
N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451022

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane (CID 56772203) is 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane is Cc1ccc(-n2nncc2CN2CCCNCC2)cc1C.
What is the InChIKey of 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane?
The InChIKey is MZUQSIKCFACTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-13-4-5-15(10-14(13)2)21-16(11-18-19-21)12-20-8-3-6-17-7-9-20/h4-5,10-11,17H,3,6-9,12H2,1-2H3.
What are the key properties of 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane?
1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane has a molecular weight of 285.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 56772203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).