3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C16H14N4O2S — CID 69137790

IUPAC3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESNc1ccc(Cc2ccsc2CC(=O)C(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C16H14N4O2S/c17-12-3-1-10(2-4-12)7-11-5-6-23-14(11)8-13(21)15(22)16-18-9-19-20-16/h1-6,9H,7-8,17H2,(H,18,19,20)
InChIKeyAQSRMHUATPUJCU-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.03
Rot. Bonds6

About 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69137790) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69137790
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESNc1ccc(Cc2ccsc2CC(=O)C(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C16H14N4O2S/c17-12-3-1-10(2-4-12)7-11-5-6-23-14(11)8-13(21)15(22)16-18-9-19-20-16/h1-6,9H,7-8,17H2,(H,18,19,20)
InChIKeyAQSRMHUATPUJCU-UHFFFAOYSA-N
XLogP2.03
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138919
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140222
3-[5-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141285
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138681
3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138072
3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140622
3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138001
3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139365
3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138550
3-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141651
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138936
3-hydroxy-3-[2-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139014

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69137790) is 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is Nc1ccc(Cc2ccsc2CC(=O)C(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is AQSRMHUATPUJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-12-3-1-10(2-4-12)7-11-5-6-23-14(11)8-13(21)15(22)16-18-9-19-20-16/h1-6,9H,7-8,17H2,(H,18,19,20).
What are the key properties of 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 326.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69137790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).