N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide

C12H9BrN6O — CID 68603022

IUPACN-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ncn[nH]2)c2cc(Br)ccc2n1
InChIInChI=1S/C12H9BrN6O/c1-6(20)16-12-17-9-3-2-7(13)4-8(9)10(18-12)11-14-5-15-19-11/h2-5H,1H3,(H,14,15,19)(H,16,17,18,20)
InChIKeyDTJRNXAOYINBDV-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.14
Rot. Bonds2

About N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide

N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide (PubChem CID 68603022) has the molecular formula C12H9BrN6O and a molecular weight of 333.15 g/mol. Its IUPAC name is N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide
PubChem CID68603022
Molecular FormulaC12H9BrN6O
Molecular Weight333.15 g/mol
Exact Mass332.00
IUPAC NameN-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ncn[nH]2)c2cc(Br)ccc2n1
InChIInChI=1S/C12H9BrN6O/c1-6(20)16-12-17-9-3-2-7(13)4-8(9)10(18-12)11-14-5-15-19-11/h2-5H,1H3,(H,14,15,19)(H,16,17,18,20)
InChIKeyDTJRNXAOYINBDV-UHFFFAOYSA-N
XLogP2.14
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide?
The IUPAC name of N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide (CID 68603022) is N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide.
What is the SMILES notation for N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide?
The canonical SMILES for N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide is CC(=O)Nc1nc(-c2ncn[nH]2)c2cc(Br)ccc2n1.
What is the InChIKey of N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide?
The InChIKey is DTJRNXAOYINBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O/c1-6(20)16-12-17-9-3-2-7(13)4-8(9)10(18-12)11-14-5-15-19-11/h2-5H,1H3,(H,14,15,19)(H,16,17,18,20).
What are the key properties of N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide?
N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide has a molecular weight of 333.15 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-4-(1H-1,2,4-triazol-5-yl)quinazolin-2-yl]acetamide is sourced from PubChem (CID 68603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).