N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H21ClFN5O2S — CID 2996445

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFN5O2S/c1-2-24-15(10-23-5-7-26-8-6-23)21-22-17(24)27-11-16(25)20-12-3-4-14(19)13(18)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,20,25)
InChIKeyVZEPPTAEGDPNTN-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.65
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2996445) has the molecular formula C17H21ClFN5O2S and a molecular weight of 413.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2996445
Molecular FormulaC17H21ClFN5O2S
Molecular Weight413.91 g/mol
Exact Mass413.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFN5O2S/c1-2-24-15(10-23-5-7-26-8-6-23)21-22-17(24)27-11-16(25)20-12-3-4-14(19)13(18)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,20,25)
InChIKeyVZEPPTAEGDPNTN-UHFFFAOYSA-N
XLogP2.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2996445) is N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VZEPPTAEGDPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S/c1-2-24-15(10-23-5-7-26-8-6-23)21-22-17(24)27-11-16(25)20-12-3-4-14(19)13(18)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,20,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.91 g/mol, XLogP of 2.65, 7 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-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2996445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).