1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole

C12H9Cl2N5 — CID 2805719

IUPAC1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole
SMILESCc1c(-c2ccn[nH]2)nnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H9Cl2N5/c1-7-12(10-4-5-15-16-10)17-18-19(7)11-6-8(13)2-3-9(11)14/h2-6H,1H3,(H,15,16)
InChIKeySTDPZQVNDYAUPS-UHFFFAOYSA-N
MW294.14 g/mol
LogP3.27
Rot. Bonds2

About 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole

1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole (PubChem CID 2805719) has the molecular formula C12H9Cl2N5 and a molecular weight of 294.14 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole
PubChem CID2805719
Molecular FormulaC12H9Cl2N5
Molecular Weight294.14 g/mol
Exact Mass293.02
IUPAC Name1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole
SMILESCc1c(-c2ccn[nH]2)nnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H9Cl2N5/c1-7-12(10-4-5-15-16-10)17-18-19(7)11-6-8(13)2-3-9(11)14/h2-6H,1H3,(H,15,16)
InChIKeySTDPZQVNDYAUPS-UHFFFAOYSA-N
XLogP3.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole (CID 2805719) is 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole is Cc1c(-c2ccn[nH]2)nnn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole?
The InChIKey is STDPZQVNDYAUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5/c1-7-12(10-4-5-15-16-10)17-18-19(7)11-6-8(13)2-3-9(11)14/h2-6H,1H3,(H,15,16).
What are the key properties of 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole?
1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole has a molecular weight of 294.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)triazole is sourced from PubChem (CID 2805719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).