3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine

C14H18N4O2 — CID 106220486

IUPAC3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C14H18N4O2/c15-6-1-3-11-10-18(17-16-11)12-4-5-13-14(9-12)20-8-2-7-19-13/h4-5,9-10H,1-3,6-8,15H2
InChIKeyKQBCGTVNGWWRMH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.32
Rot. Bonds4

About 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine

3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine (PubChem CID 106220486) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
PubChem CID106220486
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C14H18N4O2/c15-6-1-3-11-10-18(17-16-11)12-4-5-13-14(9-12)20-8-2-7-19-13/h4-5,9-10H,1-3,6-8,15H2
InChIKeyKQBCGTVNGWWRMH-UHFFFAOYSA-N
XLogP1.32
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 62401184
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
CID 66206289
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
3-(1-naphthalen-2-yltriazol-4-yl)propan-1-amine
CID 106220432
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
4-[1-(2,3-dihydro-1H-inden-5-yl)triazol-4-yl]butan-1-amine
CID 104538935
3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 114257945
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469
4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 81448768
3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 114159959

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine (CID 106220486) is 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine is NCCCc1cn(-c2ccc3c(c2)OCCCO3)nn1.
What is the InChIKey of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine?
The InChIKey is KQBCGTVNGWWRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-6-1-3-11-10-18(17-16-11)12-4-5-13-14(9-12)20-8-2-7-19-13/h4-5,9-10H,1-3,6-8,15H2.
What are the key properties of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine?
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine has a molecular weight of 274.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106220486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).