5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide

C16H16N4O3S — CID 131931769

IUPAC5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NCCSc3ncn[nH]3)o2)cc1
InChIInChI=1S/C16H16N4O3S/c1-22-12-4-2-11(3-5-12)13-6-7-14(23-13)15(21)17-8-9-24-16-18-10-19-20-16/h2-7,10H,8-9H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyXMNZOGIYHUPXTN-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.60
Rot. Bonds7

About 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide

5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide (PubChem CID 131931769) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
PubChem CID131931769
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NCCSc3ncn[nH]3)o2)cc1
InChIInChI=1S/C16H16N4O3S/c1-22-12-4-2-11(3-5-12)13-6-7-14(23-13)15(21)17-8-9-24-16-18-10-19-20-16/h2-7,10H,8-9H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyXMNZOGIYHUPXTN-UHFFFAOYSA-N
XLogP2.60
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-5-(4-methoxyphenyl)furan-2-carboxamide
CID 94273188
4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
CID 131929584
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
CID 133255364
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-(4-methoxyphenyl)furan-2-carboxamide
CID 50959187
2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide
CID 91788890
5-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]furan-2-carboxamide
CID 131941260
5-(4-ethylphenyl)-N-[2-(methylamino)ethyl]furan-2-carboxamide;hydrochloride
CID 119502712
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
CID 125050673
2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid
CID 63099264
1-ethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 131943513
4-butoxy-N-[2-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575399
5-(4-acetylphenyl)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]furan-2-carboxamide
CID 30755667

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide (CID 131931769) is 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide is COc1ccc(-c2ccc(C(=O)NCCSc3ncn[nH]3)o2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide?
The InChIKey is XMNZOGIYHUPXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-22-12-4-2-11(3-5-12)13-6-7-14(23-13)15(21)17-8-9-24-16-18-10-19-20-16/h2-7,10H,8-9H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide?
5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide has a molecular weight of 344.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 131931769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).