4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile

C12H13N5O2S — CID 122141849

IUPAC4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCSc1n[nH]c(N)n1
InChIInChI=1S/C12H13N5O2S/c1-18-10-6-8(7-13)2-3-9(10)19-4-5-20-12-15-11(14)16-17-12/h2-3,6H,4-5H2,1H3,(H3,14,15,16,17)
InChIKeyJSKPDHSAKKRWDM-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.44
Rot. Bonds6

About 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile

4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile (PubChem CID 122141849) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile
PubChem CID122141849
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCSc1n[nH]c(N)n1
InChIInChI=1S/C12H13N5O2S/c1-18-10-6-8(7-13)2-3-9(10)19-4-5-20-12-15-11(14)16-17-12/h2-3,6H,4-5H2,1H3,(H3,14,15,16,17)
InChIKeyJSKPDHSAKKRWDM-UHFFFAOYSA-N
XLogP1.44
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile (CID 122141849) is 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCSc1n[nH]c(N)n1.
What is the InChIKey of 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile?
The InChIKey is JSKPDHSAKKRWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-18-10-6-8(7-13)2-3-9(10)19-4-5-20-12-15-11(14)16-17-12/h2-3,6H,4-5H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile?
4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile has a molecular weight of 291.34 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 122141849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).