1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide

C20H15F2N5O2 — CID 16654373

IUPAC1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc3ncccc23)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H15F2N5O2/c1-12-18(19(28)24-17-6-2-5-16-15(17)4-3-11-23-16)25-26-27(12)13-7-9-14(10-8-13)29-20(21)22/h2-11,20H,1H3,(H,24,28)
InChIKeyDWKGMKMPXHKMRV-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.98
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide

1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide (PubChem CID 16654373) has the molecular formula C20H15F2N5O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide
PubChem CID16654373
Molecular FormulaC20H15F2N5O2
Molecular Weight395.37 g/mol
Exact Mass395.12
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc3ncccc23)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H15F2N5O2/c1-12-18(19(28)24-17-6-2-5-16-15(17)4-3-11-23-16)25-26-27(12)13-7-9-14(10-8-13)29-20(21)22/h2-11,20H,1H3,(H,24,28)
InChIKeyDWKGMKMPXHKMRV-UHFFFAOYSA-N
XLogP3.98
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide (CID 16654373) is 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide is Cc1c(C(=O)Nc2cccc3ncccc23)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide?
The InChIKey is DWKGMKMPXHKMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2/c1-12-18(19(28)24-17-6-2-5-16-15(17)4-3-11-23-16)25-26-27(12)13-7-9-14(10-8-13)29-20(21)22/h2-11,20H,1H3,(H,24,28).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide?
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide has a molecular weight of 395.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-quinolin-5-yltriazole-4-carboxamide is sourced from PubChem (CID 16654373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).