3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole

C11H11Cl2N3 — CID 61337508

IUPAC3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C11H11Cl2N3/c1-6(2)10-14-11(16-15-10)7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H,14,15,16)
InChIKeyITHGYTQOWAPAEU-UHFFFAOYSA-N
MW256.14 g/mol
LogP3.90
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole

3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 61337508) has the molecular formula C11H11Cl2N3 and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID61337508
Molecular FormulaC11H11Cl2N3
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C11H11Cl2N3/c1-6(2)10-14-11(16-15-10)7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H,14,15,16)
InChIKeyITHGYTQOWAPAEU-UHFFFAOYSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole (CID 61337508) is 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is ITHGYTQOWAPAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3/c1-6(2)10-14-11(16-15-10)7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole?
3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 256.14 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61337508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).