3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

C14H16N4OS — CID 104603642

IUPAC3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(CSc2ncnn2C)cc1C#CCN
InChIInChI=1S/C14H16N4OS/c1-18-14(16-10-17-18)20-9-11-5-6-13(19-2)12(8-11)4-3-7-15/h5-6,8,10H,7,9,15H2,1-2H3
InChIKeyHBWAMBTZLZZNER-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.43
Rot. Bonds4

About 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 104603642) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID104603642
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(CSc2ncnn2C)cc1C#CCN
InChIInChI=1S/C14H16N4OS/c1-18-14(16-10-17-18)20-9-11-5-6-13(19-2)12(8-11)4-3-7-15/h5-6,8,10H,7,9,15H2,1-2H3
InChIKeyHBWAMBTZLZZNER-UHFFFAOYSA-N
XLogP1.43
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine with MolForge

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Related Compounds

3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603665
3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 104603637
3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603671
3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine
CID 62350590
3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 62404649
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one
CID 62848738
1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80582104
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
CID 54970361
N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 136674901
1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604552
2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 104603642) is 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is COc1ccc(CSc2ncnn2C)cc1C#CCN.
What is the InChIKey of 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is HBWAMBTZLZZNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-18-14(16-10-17-18)20-9-11-5-6-13(19-2)12(8-11)4-3-7-15/h5-6,8,10H,7,9,15H2,1-2H3.
What are the key properties of 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 288.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104603642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).