1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole

C10H8ClF2N3 — CID 118870166

IUPAC1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1
InChIInChI=1S/C10H8ClF2N3/c1-6-5-16(15-14-6)7-2-3-9(11)8(4-7)10(12)13/h2-5,10H,1H3
InChIKeyBIAAGMSQIDXRCF-UHFFFAOYSA-N
MW243.64 g/mol
LogP3.17
Rot. Bonds2

About 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole

1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole (PubChem CID 118870166) has the molecular formula C10H8ClF2N3 and a molecular weight of 243.64 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole
PubChem CID118870166
Molecular FormulaC10H8ClF2N3
Molecular Weight243.64 g/mol
Exact Mass243.04
IUPAC Name1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1
InChIInChI=1S/C10H8ClF2N3/c1-6-5-16(15-14-6)7-2-3-9(11)8(4-7)10(12)13/h2-5,10H,1H3
InChIKeyBIAAGMSQIDXRCF-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole?
The IUPAC name of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole (CID 118870166) is 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole?
The canonical SMILES for 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole is Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole?
The InChIKey is BIAAGMSQIDXRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3/c1-6-5-16(15-14-6)7-2-3-9(11)8(4-7)10(12)13/h2-5,10H,1H3.
What are the key properties of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole?
1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole has a molecular weight of 243.64 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole is sourced from PubChem (CID 118870166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).