3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole

C12H13Cl2N3 — CID 113301298

IUPAC3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3/c1-2-5-17-8-15-16-12(17)7-9-3-4-10(13)11(14)6-9/h3-4,6,8H,2,5,7H2,1H3
InChIKeyAJWDEQDRHOSYGD-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.59
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole (PubChem CID 113301298) has the molecular formula C12H13Cl2N3 and a molecular weight of 270.16 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole
PubChem CID113301298
Molecular FormulaC12H13Cl2N3
Molecular Weight270.16 g/mol
Exact Mass269.05
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3/c1-2-5-17-8-15-16-12(17)7-9-3-4-10(13)11(14)6-9/h3-4,6,8H,2,5,7H2,1H3
InChIKeyAJWDEQDRHOSYGD-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole (CID 113301298) is 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole is CCCn1cnnc1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole?
The InChIKey is AJWDEQDRHOSYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3/c1-2-5-17-8-15-16-12(17)7-9-3-4-10(13)11(14)6-9/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole has a molecular weight of 270.16 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113301298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).