N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

C23H16ClN5O2 — CID 1017696

IUPACN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C23H16ClN5O2/c1-14-16(23-28-20-6-2-3-8-21(20)31-23)5-4-7-19(14)27-22(30)17-11-15(9-10-18(17)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30)
InChIKeyMKWGLCQFMWMFIS-UHFFFAOYSA-N
MW429.87 g/mol
LogP5.29
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 1017696) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID1017696
Molecular FormulaC23H16ClN5O2
Molecular Weight429.87 g/mol
Exact Mass429.10
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C23H16ClN5O2/c1-14-16(23-28-20-6-2-3-8-21(20)31-23)5-4-7-19(14)27-22(30)17-11-15(9-10-18(17)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30)
InChIKeyMKWGLCQFMWMFIS-UHFFFAOYSA-N
XLogP5.29
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.87
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide (CID 1017696) is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide is Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2o1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is MKWGLCQFMWMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2/c1-14-16(23-28-20-6-2-3-8-21(20)31-23)5-4-7-19(14)27-22(30)17-11-15(9-10-18(17)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 429.87 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 1017696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).