N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide

C18H16F2N4O2 — CID 46469924

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccccc2)n1)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H16F2N4O2/c1-12(13-6-5-9-15(10-13)26-18(19)20)22-17(25)16-11-21-24(23-16)14-7-3-2-4-8-14/h2-12,18H,1H3,(H,22,25)
InChIKeyHAVBEEFDKYVVDU-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.36
Rot. Bonds6

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide (PubChem CID 46469924) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide
PubChem CID46469924
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccccc2)n1)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H16F2N4O2/c1-12(13-6-5-9-15(10-13)26-18(19)20)22-17(25)16-11-21-24(23-16)14-7-3-2-4-8-14/h2-12,18H,1H3,(H,22,25)
InChIKeyHAVBEEFDKYVVDU-UHFFFAOYSA-N
XLogP3.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide (CID 46469924) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide is CC(NC(=O)c1cnn(-c2ccccc2)n1)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is HAVBEEFDKYVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-12(13-6-5-9-15(10-13)26-18(19)20)22-17(25)16-11-21-24(23-16)14-7-3-2-4-8-14/h2-12,18H,1H3,(H,22,25).
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 46469924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).