1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C11H10Cl2N6O — CID 14706518

IUPAC1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILES[N-]=[N+]=NCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2N6O/c12-8-1-2-9(10(13)3-8)11(20,4-16-18-14)5-19-7-15-6-17-19/h1-3,6-7,20H,4-5H2
InChIKeyMOCRNQHOIFZSLE-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.78
Rot. Bonds5

About 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 14706518) has the molecular formula C11H10Cl2N6O and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID14706518
Molecular FormulaC11H10Cl2N6O
Molecular Weight313.15 g/mol
Exact Mass312.03
IUPAC Name1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILES[N-]=[N+]=NCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2N6O/c12-8-1-2-9(10(13)3-8)11(20,4-16-18-14)5-19-7-15-6-17-19/h1-3,6-7,20H,4-5H2
InChIKeyMOCRNQHOIFZSLE-UHFFFAOYSA-N
XLogP2.78
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol
CID 135208994
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide
CID 18958000
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
CID 70425533
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960
1-(cyclohexylmethylamino)-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 18957976
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 14706518) is 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is [N-]=[N+]=NCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is MOCRNQHOIFZSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N6O/c12-8-1-2-9(10(13)3-8)11(20,4-16-18-14)5-19-7-15-6-17-19/h1-3,6-7,20H,4-5H2.
What are the key properties of 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 313.15 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 14706518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).