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

C23H16ClN5O2 — CID 1017704

IUPAC2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2oc(-c3cccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)c3)nc2c1
InChIInChI=1S/C23H16ClN5O2/c1-14-5-8-21-20(9-14)28-23(31-21)15-3-2-4-16(10-15)27-22(30)18-11-17(6-7-19(18)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30)
InChIKeyPDNRMSRZWWVJQE-UHFFFAOYSA-N
MW429.87 g/mol
LogP5.29
Rot. Bonds4

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

2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 1017704) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID1017704
Molecular FormulaC23H16ClN5O2
Molecular Weight429.87 g/mol
Exact Mass429.10
IUPAC Name2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2oc(-c3cccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)c3)nc2c1
InChIInChI=1S/C23H16ClN5O2/c1-14-5-8-21-20(9-14)28-23(31-21)15-3-2-4-16(10-15)27-22(30)18-11-17(6-7-19(18)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30)
InChIKeyPDNRMSRZWWVJQE-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 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide (CID 1017704) is 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2oc(-c3cccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)c3)nc2c1.
What is the InChIKey of 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is PDNRMSRZWWVJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2/c1-14-5-8-21-20(9-14)28-23(31-21)15-3-2-4-16(10-15)27-22(30)18-11-17(6-7-19(18)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30).
What are the key properties of 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-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 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 1017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).