N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide

C21H16ClN5O2 — CID 86841145

IUPACN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1-n1cncn1)c1nc(-c2ccccc2)oc1C1CC1
InChIInChI=1S/C21H16ClN5O2/c22-15-7-4-8-16(18(15)27-12-23-11-24-27)25-20(28)17-19(13-9-10-13)29-21(26-17)14-5-2-1-3-6-14/h1-8,11-13H,9-10H2,(H,25,28)
InChIKeyTVVAFINISXIKIF-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.71
Rot. Bonds5

About N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 86841145) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID86841145
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1-n1cncn1)c1nc(-c2ccccc2)oc1C1CC1
InChIInChI=1S/C21H16ClN5O2/c22-15-7-4-8-16(18(15)27-12-23-11-24-27)25-20(28)17-19(13-9-10-13)29-21(26-17)14-5-2-1-3-6-14/h1-8,11-13H,9-10H2,(H,25,28)
InChIKeyTVVAFINISXIKIF-UHFFFAOYSA-N
XLogP4.71
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide (CID 86841145) is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide is O=C(Nc1cccc(Cl)c1-n1cncn1)c1nc(-c2ccccc2)oc1C1CC1.
What is the InChIKey of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is TVVAFINISXIKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c22-15-7-4-8-16(18(15)27-12-23-11-24-27)25-20(28)17-19(13-9-10-13)29-21(26-17)14-5-2-1-3-6-14/h1-8,11-13H,9-10H2,(H,25,28).
What are the key properties of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide?
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 405.85 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 86841145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).