N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide

C16H9Cl2N5O2 — CID 1090690

IUPACN-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ncn[nH]1
InChIInChI=1S/C16H9Cl2N5O2/c17-10-3-1-8(5-11(10)18)16-22-12-6-9(2-4-13(12)25-16)21-15(24)14-19-7-20-23-14/h1-7H,(H,21,24)(H,19,20,23)
InChIKeyYXYZRZKHFQPXTH-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.17
Rot. Bonds3

About N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide

N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 1090690) has the molecular formula C16H9Cl2N5O2 and a molecular weight of 374.19 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID1090690
Molecular FormulaC16H9Cl2N5O2
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC NameN-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ncn[nH]1
InChIInChI=1S/C16H9Cl2N5O2/c17-10-3-1-8(5-11(10)18)16-22-12-6-9(2-4-13(12)25-16)21-15(24)14-19-7-20-23-14/h1-7H,(H,21,24)(H,19,20,23)
InChIKeyYXYZRZKHFQPXTH-UHFFFAOYSA-N
XLogP4.17
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide (CID 1090690) is N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ncn[nH]1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YXYZRZKHFQPXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N5O2/c17-10-3-1-8(5-11(10)18)16-22-12-6-9(2-4-13(12)25-16)21-15(24)14-19-7-20-23-14/h1-7H,(H,21,24)(H,19,20,23).
What are the key properties of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 374.19 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 1090690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).