3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole

C16H17Cl2N5O — CID 138387779

IUPAC3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCCOCc1nc(Cc2c(Cl)cccc2Cl)nn1-c1cnn(C)c1
InChIInChI=1S/C16H17Cl2N5O/c1-3-24-10-16-20-15(7-12-13(17)5-4-6-14(12)18)21-23(16)11-8-19-22(2)9-11/h4-6,8-9H,3,7,10H2,1-2H3
InChIKeyDZTBYOIOBLPWHJ-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.43
Rot. Bonds6

About 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole

3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 138387779) has the molecular formula C16H17Cl2N5O and a molecular weight of 366.25 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole
PubChem CID138387779
Molecular FormulaC16H17Cl2N5O
Molecular Weight366.25 g/mol
Exact Mass365.08
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCCOCc1nc(Cc2c(Cl)cccc2Cl)nn1-c1cnn(C)c1
InChIInChI=1S/C16H17Cl2N5O/c1-3-24-10-16-20-15(7-12-13(17)5-4-6-14(12)18)21-23(16)11-8-19-22(2)9-11/h4-6,8-9H,3,7,10H2,1-2H3
InChIKeyDZTBYOIOBLPWHJ-UHFFFAOYSA-N
XLogP3.43
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole (CID 138387779) is 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole is CCOCc1nc(Cc2c(Cl)cccc2Cl)nn1-c1cnn(C)c1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is DZTBYOIOBLPWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O/c1-3-24-10-16-20-15(7-12-13(17)5-4-6-14(12)18)21-23(16)11-8-19-22(2)9-11/h4-6,8-9H,3,7,10H2,1-2H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 366.25 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 138387779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).