2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride

C36H40Cl6FN9O3 — CID 159094440

IUPAC2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride
SMILESCC(C)C#CCO.CC(C)c1c(CO)nnn1-c1c(Cl)cccc1Cl.CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1CO.F.[N-]=[N+]=Nc1c(Cl)cccc1Cl
InChIInChI=1S/2C12H13Cl2N3O.C6H3Cl2N3.C6H10O.FH/c1-7(2)11-10(6-18)17(16-15-11)12-8(13)4-3-5-9(12)14;1-7(2)11-10(6-18)15-16-17(11)12-8(13)4-3-5-9(12)14;7-4-2-1-3-5(8)6(4)10-11-9;1-6(2)4-3-5-7;/h2*3-5,7,18H,6H2,1-2H3;1-3H;6-7H,5H2,1-2H3;1H
InChIKeyKCMGAGBPFNMGCE-UHFFFAOYSA-N
MW878.49 g/mol
LogP11.11
Rot. Bonds7

About 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride

2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride (PubChem CID 159094440) has the molecular formula C36H40Cl6FN9O3 and a molecular weight of 878.49 g/mol. Its IUPAC name is 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride.

Molecular Properties

Compound Name2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride
PubChem CID159094440
Molecular FormulaC36H40Cl6FN9O3
Molecular Weight878.49 g/mol
Exact Mass875.14
IUPAC Name2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride
SMILESCC(C)C#CCO.CC(C)c1c(CO)nnn1-c1c(Cl)cccc1Cl.CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1CO.F.[N-]=[N+]=Nc1c(Cl)cccc1Cl
InChIInChI=1S/2C12H13Cl2N3O.C6H3Cl2N3.C6H10O.FH/c1-7(2)11-10(6-18)17(16-15-11)12-8(13)4-3-5-9(12)14;1-7(2)11-10(6-18)15-16-17(11)12-8(13)4-3-5-9(12)14;7-4-2-1-3-5(8)6(4)10-11-9;1-6(2)4-3-5-7;/h2*3-5,7,18H,6H2,1-2H3;1-3H;6-7H,5H2,1-2H3;1H
InChIKeyKCMGAGBPFNMGCE-UHFFFAOYSA-N
XLogP11.11
TPSA170.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.49
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride?
The IUPAC name of 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride (CID 159094440) is 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride.
What is the SMILES notation for 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride?
The canonical SMILES for 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride is CC(C)C#CCO.CC(C)c1c(CO)nnn1-c1c(Cl)cccc1Cl.CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1CO.F.[N-]=[N+]=Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride?
The InChIKey is KCMGAGBPFNMGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13Cl2N3O.C6H3Cl2N3.C6H10O.FH/c1-7(2)11-10(6-18)17(16-15-11)12-8(13)4-3-5-9(12)14;1-7(2)11-10(6-18)15-16-17(11)12-8(13)4-3-5-9(12)14;7-4-2-1-3-5(8)6(4)10-11-9;1-6(2)4-3-5-7;/h2*3-5,7,18H,6H2,1-2H3;1-3H;6-7H,5H2,1-2H3;1H.
What are the key properties of 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride?
2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride has a molecular weight of 878.49 g/mol, XLogP of 11.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride is sourced from PubChem (CID 159094440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).