1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine

C9H18N4OS — CID 107511261

IUPAC1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine
SMILESCCCNC(COC)CSc1ncn[nH]1
InChIInChI=1S/C9H18N4OS/c1-3-4-10-8(5-14-2)6-15-9-11-7-12-13-9/h7-8,10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyWWYASWSIVCMMAD-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.91
Rot. Bonds8

About 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine

1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine (PubChem CID 107511261) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine
PubChem CID107511261
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine
SMILESCCCNC(COC)CSc1ncn[nH]1
InChIInChI=1S/C9H18N4OS/c1-3-4-10-8(5-14-2)6-15-9-11-7-12-13-9/h7-8,10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyWWYASWSIVCMMAD-UHFFFAOYSA-N
XLogP0.91
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
1-methoxy-3-(1-methylimidazol-2-yl)sulfanyl-N-propylpropan-2-amine
CID 107511250
1-methoxy-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-2-amine
CID 107511384
N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64620244
N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64621994
N-methyl-1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64619656
5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
CID 21177764
N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 113449462
3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 107511387
1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64620813
N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64622182
(2S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 106933255

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine?
The IUPAC name of 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine (CID 107511261) is 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine?
The canonical SMILES for 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine is CCCNC(COC)CSc1ncn[nH]1.
What is the InChIKey of 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine?
The InChIKey is WWYASWSIVCMMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-3-4-10-8(5-14-2)6-15-9-11-7-12-13-9/h7-8,10H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine?
1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine has a molecular weight of 230.34 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine is sourced from PubChem (CID 107511261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).