N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide

C13H9BrN4O — CID 112551550

IUPACN-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1ccc(Br)c2ccccc12)c1cn[nH]n1
InChIInChI=1S/C13H9BrN4O/c14-10-5-6-11(9-4-2-1-3-8(9)10)16-13(19)12-7-15-18-17-12/h1-7H,(H,16,19)(H,15,17,18)
InChIKeyJCBHGKMHSZTAFF-UHFFFAOYSA-N
MW317.15 g/mol
LogP2.97
Rot. Bonds2

About N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide

N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide (PubChem CID 112551550) has the molecular formula C13H9BrN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide
PubChem CID112551550
Molecular FormulaC13H9BrN4O
Molecular Weight317.15 g/mol
Exact Mass316.00
IUPAC NameN-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1ccc(Br)c2ccccc12)c1cn[nH]n1
InChIInChI=1S/C13H9BrN4O/c14-10-5-6-11(9-4-2-1-3-8(9)10)16-13(19)12-7-15-18-17-12/h1-7H,(H,16,19)(H,15,17,18)
InChIKeyJCBHGKMHSZTAFF-UHFFFAOYSA-N
XLogP2.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide (CID 112551550) is N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide is O=C(Nc1ccc(Br)c2ccccc12)c1cn[nH]n1.
What is the InChIKey of N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide?
The InChIKey is JCBHGKMHSZTAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O/c14-10-5-6-11(9-4-2-1-3-8(9)10)16-13(19)12-7-15-18-17-12/h1-7H,(H,16,19)(H,15,17,18).
What are the key properties of N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide?
N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide has a molecular weight of 317.15 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromonaphthalen-1-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 112551550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).