N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide

C14H17ClN4O2 — CID 72864692

IUPACN-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCCOCc1nc(CNC(C)=O)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H17ClN4O2/c1-3-21-9-13-17-14(8-16-10(2)20)19(18-13)12-6-4-11(15)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,16,20)
InChIKeyMSAVLVGESPBLTO-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.09
Rot. Bonds6

About N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide

N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 72864692) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID72864692
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCCOCc1nc(CNC(C)=O)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H17ClN4O2/c1-3-21-9-13-17-14(8-16-10(2)20)19(18-13)12-6-4-11(15)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,16,20)
InChIKeyMSAVLVGESPBLTO-UHFFFAOYSA-N
XLogP2.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide (CID 72864692) is N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide is CCOCc1nc(CNC(C)=O)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is MSAVLVGESPBLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-3-21-9-13-17-14(8-16-10(2)20)19(18-13)12-6-4-11(15)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,16,20).
What are the key properties of N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide?
N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 308.77 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 72864692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).