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

C21H17F2N5O2 — CID 16654287

IUPAC1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cccc3ncccc23)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2N5O2/c1-2-18-19(20(29)25-17-7-3-6-16-15(17)5-4-12-24-16)26-27-28(18)13-8-10-14(11-9-13)30-21(22)23/h3-12,21H,2H2,1H3,(H,25,29)
InChIKeyFDWWVYVFHXDPBE-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.23
Rot. Bonds6

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

1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide (PubChem CID 16654287) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide
PubChem CID16654287
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cccc3ncccc23)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2N5O2/c1-2-18-19(20(29)25-17-7-3-6-16-15(17)5-4-12-24-16)26-27-28(18)13-8-10-14(11-9-13)30-21(22)23/h3-12,21H,2H2,1H3,(H,25,29)
InChIKeyFDWWVYVFHXDPBE-UHFFFAOYSA-N
XLogP4.23
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.23
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-ethyl-N-quinolin-5-yltriazole-4-carboxamide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide (CID 16654287) is 1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide is CCc1c(C(=O)Nc2cccc3ncccc23)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide?
The InChIKey is FDWWVYVFHXDPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-2-18-19(20(29)25-17-7-3-6-16-15(17)5-4-12-24-16)26-27-28(18)13-8-10-14(11-9-13)30-21(22)23/h3-12,21H,2H2,1H3,(H,25,29).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide?
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-quinolin-5-yltriazole-4-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 4.23, 6 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-ethyl-N-quinolin-5-yltriazole-4-carboxamide is sourced from PubChem (CID 16654287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).