3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

C16H14Cl2N4O2S — CID 39537793

IUPAC3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C16H14Cl2N4O2S/c17-11-3-1-4-12(18)10(11)9-25-16-21-20-15(13-5-2-8-24-13)22(16)7-6-14(19)23/h1-5,8H,6-7,9H2,(H2,19,23)
InChIKeyDKTMACYAWDDWQK-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.01
Rot. Bonds7

About 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 39537793) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
PubChem CID39537793
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Name3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C16H14Cl2N4O2S/c17-11-3-1-4-12(18)10(11)9-25-16-21-20-15(13-5-2-8-24-13)22(16)7-6-14(19)23/h1-5,8H,6-7,9H2,(H2,19,23)
InChIKeyDKTMACYAWDDWQK-UHFFFAOYSA-N
XLogP4.01
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 39537798
3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 36886446
3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884588
3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55530819
3-[3-(4,4-dimethylpentylsulfanyl)-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 100631910
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 24669632
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33223774
4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 3466569
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 33224314
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 46530223
3-[3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 24630926
3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36883605

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 39537793) is 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccco1.
What is the InChIKey of 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is DKTMACYAWDDWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c17-11-3-1-4-12(18)10(11)9-25-16-21-20-15(13-5-2-8-24-13)22(16)7-6-14(19)23/h1-5,8H,6-7,9H2,(H2,19,23).
What are the key properties of 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 397.29 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 39537793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).