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

C17H22ClFN5O2S+ — CID 7380411

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(C[NH+]2CCOCC2)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)/p+1
InChIKeyVZEPPTAEGDPNTN-UHFFFAOYSA-O
MW414.91 g/mol
LogP1.24
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7380411) has the molecular formula C17H22ClFN5O2S+ and a molecular weight of 414.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7380411
Molecular FormulaC17H22ClFN5O2S+
Molecular Weight414.91 g/mol
Exact Mass414.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(C[NH+]2CCOCC2)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)/p+1
InChIKeyVZEPPTAEGDPNTN-UHFFFAOYSA-O
XLogP1.24
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-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-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7380411) is N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-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-ium-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-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(C[NH+]2CCOCC2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VZEPPTAEGDPNTN-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.91 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7380411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).