N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H20ClFN4O3S — CID 3213994

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccoc1C
InChIInChI=1S/C19H20ClFN4O3S/c1-12-14(6-9-28-12)18-23-24-19(25(18)7-3-8-27-2)29-11-17(26)22-13-4-5-16(21)15(20)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,22,26)
InChIKeyYGTCPTGCDDQKDI-UHFFFAOYSA-N
MW438.91 g/mol
LogP4.41
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213994) has the molecular formula C19H20ClFN4O3S and a molecular weight of 438.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213994
Molecular FormulaC19H20ClFN4O3S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccoc1C
InChIInChI=1S/C19H20ClFN4O3S/c1-12-14(6-9-28-12)18-23-24-19(25(18)7-3-8-27-2)29-11-17(26)22-13-4-5-16(21)15(20)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,22,26)
InChIKeyYGTCPTGCDDQKDI-UHFFFAOYSA-N
XLogP4.41
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.41
H-Bond Donors ≤ 51
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 N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213994) is N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccoc1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YGTCPTGCDDQKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3S/c1-12-14(6-9-28-12)18-23-24-19(25(18)7-3-8-27-2)29-11-17(26)22-13-4-5-16(21)15(20)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,22,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.91 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).