1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide

C17H18ClFN4O2 — CID 139005077

IUPAC1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide
SMILESO=C(NC1(C2CC2)CCOCC1)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C17H18ClFN4O2/c18-12-2-1-3-14(15(12)19)23-10-13(21-22-23)16(24)20-17(11-4-5-11)6-8-25-9-7-17/h1-3,10-11H,4-9H2,(H,20,24)
InChIKeyIAACOHVPUAYTIV-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide

1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide (PubChem CID 139005077) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide
PubChem CID139005077
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide
SMILESO=C(NC1(C2CC2)CCOCC1)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C17H18ClFN4O2/c18-12-2-1-3-14(15(12)19)23-10-13(21-22-23)16(24)20-17(11-4-5-11)6-8-25-9-7-17/h1-3,10-11H,4-9H2,(H,20,24)
InChIKeyIAACOHVPUAYTIV-UHFFFAOYSA-N
XLogP2.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide (CID 139005077) is 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide is O=C(NC1(C2CC2)CCOCC1)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide?
The InChIKey is IAACOHVPUAYTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c18-12-2-1-3-14(15(12)19)23-10-13(21-22-23)16(24)20-17(11-4-5-11)6-8-25-9-7-17/h1-3,10-11H,4-9H2,(H,20,24).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide?
1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide has a molecular weight of 364.81 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide is sourced from PubChem (CID 139005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).