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

C17H14ClFN4O2S — CID 7903116

IUPACN-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C17H14ClFN4O2S/c1-25-13-4-2-3-12(8-13)23-10-20-22-17(23)26-9-16(24)21-15-6-5-11(18)7-14(15)19/h2-8,10H,9H2,1H3,(H,21,24)
InChIKeyRYPWCHFHADRTOD-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.80
Rot. Bonds6

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

N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7903116) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7903116
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C17H14ClFN4O2S/c1-25-13-4-2-3-12(8-13)23-10-20-22-17(23)26-9-16(24)21-15-6-5-11(18)7-14(15)19/h2-8,10H,9H2,1H3,(H,21,24)
InChIKeyRYPWCHFHADRTOD-UHFFFAOYSA-N
XLogP3.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7903116) is N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-n2cnnc2SCC(=O)Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RYPWCHFHADRTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-25-13-4-2-3-12(8-13)23-10-20-22-17(23)26-9-16(24)21-15-6-5-11(18)7-14(15)19/h2-8,10H,9H2,1H3,(H,21,24).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 392.84 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7903116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).