[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C25H18ClN5O3 — CID 43014773

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCC(OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H18ClN5O3/c1-16(24(32)28-19-13-12-18(15-27)21(26)14-19)34-25(33)22-29-23(17-8-4-2-5-9-17)31(30-22)20-10-6-3-7-11-20/h2-14,16H,1H3,(H,28,32)
InChIKeyIMIJYEZRFZEQEY-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.64
Rot. Bonds6

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 43014773) has the molecular formula C25H18ClN5O3 and a molecular weight of 471.90 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID43014773
Molecular FormulaC25H18ClN5O3
Molecular Weight471.90 g/mol
Exact Mass471.11
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCC(OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H18ClN5O3/c1-16(24(32)28-19-13-12-18(15-27)21(26)14-19)34-25(33)22-29-23(17-8-4-2-5-9-17)31(30-22)20-10-6-3-7-11-20/h2-14,16H,1H3,(H,28,32)
InChIKeyIMIJYEZRFZEQEY-UHFFFAOYSA-N
XLogP4.64
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 43014773) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is CC(OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is IMIJYEZRFZEQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O3/c1-16(24(32)28-19-13-12-18(15-27)21(26)14-19)34-25(33)22-29-23(17-8-4-2-5-9-17)31(30-22)20-10-6-3-7-11-20/h2-14,16H,1H3,(H,28,32).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 471.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 43014773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).