2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide

C18H19N5O2S — CID 73335788

IUPAC2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(CSc2nnc(-c3ccccc3)n2N)cc1
InChIInChI=1S/C18H19N5O2S/c1-20-16(24)11-25-15-9-7-13(8-10-15)12-26-18-22-21-17(23(18)19)14-5-3-2-4-6-14/h2-10H,11-12,19H2,1H3,(H,20,24)
InChIKeyCNXUXBDEAALXMU-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.08
Rot. Bonds7

About 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide

2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide (PubChem CID 73335788) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide
PubChem CID73335788
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(CSc2nnc(-c3ccccc3)n2N)cc1
InChIInChI=1S/C18H19N5O2S/c1-20-16(24)11-25-15-9-7-13(8-10-15)12-26-18-22-21-17(23(18)19)14-5-3-2-4-6-14/h2-10H,11-12,19H2,1H3,(H,20,24)
InChIKeyCNXUXBDEAALXMU-UHFFFAOYSA-N
XLogP2.08
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]acetamide
CID 73335786
2-[4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-cyclopropylacetamide
CID 73389082
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
CID 3771171
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27349523
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 78763376
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 78503288
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7369444
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7561808
3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 43052738

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide (CID 73335788) is 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(CSc2nnc(-c3ccccc3)n2N)cc1.
What is the InChIKey of 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide?
The InChIKey is CNXUXBDEAALXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-20-16(24)11-25-15-9-7-13(8-10-15)12-26-18-22-21-17(23(18)19)14-5-3-2-4-6-14/h2-10H,11-12,19H2,1H3,(H,20,24).
What are the key properties of 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide?
2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide has a molecular weight of 369.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 73335788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).