3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine

C9H18N4O2S — CID 81094533

IUPAC3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCCOC(CCSc1n[nH]c(N)n1)OCC
InChIInChI=1S/C9H18N4O2S/c1-3-14-7(15-4-2)5-6-16-9-11-8(10)12-13-9/h7H,3-6H2,1-2H3,(H3,10,11,12,13)
InChIKeyKHANNUUPAHIQKU-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.27
Rot. Bonds8

About 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 81094533) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID81094533
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCCOC(CCSc1n[nH]c(N)n1)OCC
InChIInChI=1S/C9H18N4O2S/c1-3-14-7(15-4-2)5-6-16-9-11-8(10)12-13-9/h7H,3-6H2,1-2H3,(H3,10,11,12,13)
InChIKeyKHANNUUPAHIQKU-UHFFFAOYSA-N
XLogP1.27
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole
CID 63629318
3-(3-triethoxysilylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 132554513
3-[2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 6917260
3-(ethylsulfanylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 131219759
3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole
CID 63629618
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 64626134
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 4854445
5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104603526
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027
2-(3,3-diethoxypropylsulfanyl)-4-methyl-1,3-oxazole
CID 106924051
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 39063504
3-(1-amino-2-methylpropan-2-yl)sulfanyl-1H-1,2,4-triazol-5-amine
CID 82504387

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 81094533) is 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine is CCOC(CCSc1n[nH]c(N)n1)OCC.
What is the InChIKey of 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is KHANNUUPAHIQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-3-14-7(15-4-2)5-6-16-9-11-8(10)12-13-9/h7H,3-6H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 246.34 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 81094533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).