acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine

C14H20N4O3S — CID 2985748

IUPACacetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCC(=O)O.Cc1ccc(OCCCSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H16N4OS.C2H4O2/c1-9-3-5-10(6-4-9)17-7-2-8-18-12-14-11(13)15-16-12;1-2(3)4/h3-6H,2,7-8H2,1H3,(H3,13,14,15,16);1H3,(H,3,4)
InChIKeyRJXFGUUFPLAYJH-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.35
Rot. Bonds6

About acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine

acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 2985748) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Nameacetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID2985748
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Nameacetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCC(=O)O.Cc1ccc(OCCCSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H16N4OS.C2H4O2/c1-9-3-5-10(6-4-9)17-7-2-8-18-12-14-11(13)15-16-12;1-2(3)4/h3-6H,2,7-8H2,1H3,(H3,13,14,15,16);1H3,(H,3,4)
InChIKeyRJXFGUUFPLAYJH-UHFFFAOYSA-N
XLogP2.35
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thio]-1H-1,2,4-triazol-5-amine
CID 852261
5-methyl-3-[(4-propoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 1946665
3-[(4-butoxybenzyl)thio]-4H-1,2,4-triazole
CID 572406
5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 720487
5-[2-(4-methoxyphenoxy)ethylthio]-4H-1,2,4-triazole-3-ylamine
CID 1648923
3-[(4-butoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 1889597
5-methyl-3-[(4-pentoxyphenyl)methylthio]-1H-1,2,4-triazole
CID 1950636
3-[(4-propoxybenzyl)thio]-4H-1,2,4-triazole
CID 1958182
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2536973
5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 2546016
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166
(4-Amino-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 977259

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 2985748) is acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine is CC(=O)O.Cc1ccc(OCCCSc2n[nH]c(N)n2)cc1.
What is the InChIKey of acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is RJXFGUUFPLAYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS.C2H4O2/c1-9-3-5-10(6-4-9)17-7-2-8-18-12-14-11(13)15-16-12;1-2(3)4/h3-6H,2,7-8H2,1H3,(H3,13,14,15,16);1H3,(H,3,4).
What are the key properties of acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 324.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 2985748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).