N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide

C19H19ClFN5O2 — CID 155789656

IUPACN-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1C(NC(C)=O)c1ccc(OC)nc1
InChIInChI=1S/C19H19ClFN5O2/c1-4-26-19(24-18(25-26)12-5-7-14(20)15(21)9-12)17(23-11(2)27)13-6-8-16(28-3)22-10-13/h5-10,17H,4H2,1-3H3,(H,23,27)
InChIKeyVRKJITWFTWCMKJ-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.39
Rot. Bonds6

About N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide

N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide (PubChem CID 155789656) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide
PubChem CID155789656
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC NameN-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1C(NC(C)=O)c1ccc(OC)nc1
InChIInChI=1S/C19H19ClFN5O2/c1-4-26-19(24-18(25-26)12-5-7-14(20)15(21)9-12)17(23-11(2)27)13-6-8-16(28-3)22-10-13/h5-10,17H,4H2,1-3H3,(H,23,27)
InChIKeyVRKJITWFTWCMKJ-UHFFFAOYSA-N
XLogP3.39
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide?
The IUPAC name of N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide (CID 155789656) is N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide.
What is the SMILES notation for N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide?
The canonical SMILES for N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide is CCn1nc(-c2ccc(Cl)c(F)c2)nc1C(NC(C)=O)c1ccc(OC)nc1.
What is the InChIKey of N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide?
The InChIKey is VRKJITWFTWCMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c1-4-26-19(24-18(25-26)12-5-7-14(20)15(21)9-12)17(23-11(2)27)13-6-8-16(28-3)22-10-13/h5-10,17H,4H2,1-3H3,(H,23,27).
What are the key properties of N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide?
N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide has a molecular weight of 403.85 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-(6-methoxy-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 155789656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).