2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

C11H13N5O2S — CID 852256

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C11H13N5O2S/c1-18-8-4-2-7(3-5-8)13-9(17)6-19-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16)
InChIKeyRPFJEWZOFYLUSU-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.13
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 852256) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID852256
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C11H13N5O2S/c1-18-8-4-2-7(3-5-8)13-9(17)6-19-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16)
InChIKeyRPFJEWZOFYLUSU-UHFFFAOYSA-N
XLogP1.13
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9862331
5-(benzylsulfanyl)-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9883247
N-(3,4-dimethoxyphenyl)-5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16755845
N-(4-methoxyphenyl)-5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757347
N-(4-methoxyphenyl)-5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9798133
5-[(cyclohexylmethyl)sulfanyl]-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9861819
Propanamide, N-(4-methoxyphenyl)-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)thio]-
CID 3916392
N-(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 847552
N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2164243
N-(2-Methoxyphenyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2254375
N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(4-ethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 677402

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 852256) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is RPFJEWZOFYLUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-18-8-4-2-7(3-5-8)13-9(17)6-19-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 279.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 852256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).