(3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone

C9H6Cl2N4O — CID 891423

IUPAC(3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone
SMILESNc1nncn1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H6Cl2N4O/c10-5-2-1-3-6(11)7(5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14)
InChIKeyWLFRLTICXPPNKB-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.86
Rot. Bonds1

About (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone

(3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone (PubChem CID 891423) has the molecular formula C9H6Cl2N4O and a molecular weight of 257.08 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone
PubChem CID891423
Molecular FormulaC9H6Cl2N4O
Molecular Weight257.08 g/mol
Exact Mass255.99
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone
SMILESNc1nncn1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H6Cl2N4O/c10-5-2-1-3-6(11)7(5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14)
InChIKeyWLFRLTICXPPNKB-UHFFFAOYSA-N
XLogP1.86
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-(1,2,4-triazol-4-yl)benzamide
CID 690470
2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3959697
2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 659923
2-Chloro-N-(1-methyl-1H-tetrazol-5-yl)-benzamide
CID 5076145
(3-amino-4H-1,2,4-triazol-4-yl)(2-chlorophenyl)methanone
CID 892383
4-(4-methylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 892616
4-(3-methylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 894972
2,4-dichloro-N-(5-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135400146
2-chloro-N-(5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135513634
2-chloro-N-(1,2,4-triazol-4-yl)benzamide
CID 769047
3,5-dichloro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 808821
2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
CID 2396683

Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone (CID 891423) is (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone is Nc1nncn1C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone?
The InChIKey is WLFRLTICXPPNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O/c10-5-2-1-3-6(11)7(5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone has a molecular weight of 257.08 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 891423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).