N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine

C14H18N4O2S — CID 64620244

IUPACN-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ncn[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N4O2S/c1-2-5-15-11(7-21-14-16-8-17-18-14)10-3-4-12-13(6-10)20-9-19-12/h3-4,6,8,11,15H,2,5,7,9H2,1H3,(H,16,17,18)
InChIKeyGVZRHJCHAGJUAE-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.37
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine

N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine (PubChem CID 64620244) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
PubChem CID64620244
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ncn[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N4O2S/c1-2-5-15-11(7-21-14-16-8-17-18-14)10-3-4-12-13(6-10)20-9-19-12/h3-4,6,8,11,15H,2,5,7,9H2,1H3,(H,16,17,18)
InChIKeyGVZRHJCHAGJUAE-UHFFFAOYSA-N
XLogP2.37
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine with MolForge

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Related Compounds

N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
N-[2,3-dihydro-1,4-benzodioxin-6-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360463
N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64621994
N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64622182
N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
CID 64612616
1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine
CID 107511261
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604578
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
CID 64648038

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine (CID 64620244) is N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine is CCCNC(CSc1ncn[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The InChIKey is GVZRHJCHAGJUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-5-15-11(7-21-14-16-8-17-18-14)10-3-4-12-13(6-10)20-9-19-12/h3-4,6,8,11,15H,2,5,7,9H2,1H3,(H,16,17,18).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine has a molecular weight of 306.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 64620244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).