2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene

C45H37BrCl6N4O3 — CID 158624387

IUPAC2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene
SMILESClc1cccc(Cl)c1Br.Clc1cccc(Cl)c1C1CC1.O=c1cc(COc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12.Oc1cccc(Cl)c1C1CC1
InChIInChI=1S/C21H17ClN4O2.C9H8Cl2.C9H9ClO.C6H3BrCl2/c22-16-7-4-8-17(19(16)13-9-10-13)28-12-15-11-18(27)26-21(23-15)24-20(25-26)14-5-2-1-3-6-14;2*10-7-2-1-3-8(11)9(7)6-4-5-6;7-6-4(8)2-1-3-5(6)9/h1-8,11,13H,9-10,12H2,(H,23,24,25);1-3,6H,4-5H2;1-3,6,11H,4-5H2;1-3H
InChIKeyHYKGIGKMUSBQRZ-UHFFFAOYSA-N
MW974.44 g/mol
LogP14.74
Rot. Bonds7

About 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene

2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene (PubChem CID 158624387) has the molecular formula C45H37BrCl6N4O3 and a molecular weight of 974.44 g/mol. Its IUPAC name is 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene.

Molecular Properties

Compound Name2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene
PubChem CID158624387
Molecular FormulaC45H37BrCl6N4O3
Molecular Weight974.44 g/mol
Exact Mass970.02
IUPAC Name2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene
SMILESClc1cccc(Cl)c1Br.Clc1cccc(Cl)c1C1CC1.O=c1cc(COc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12.Oc1cccc(Cl)c1C1CC1
InChIInChI=1S/C21H17ClN4O2.C9H8Cl2.C9H9ClO.C6H3BrCl2/c22-16-7-4-8-17(19(16)13-9-10-13)28-12-15-11-18(27)26-21(23-15)24-20(25-26)14-5-2-1-3-6-14;2*10-7-2-1-3-8(11)9(7)6-4-5-6;7-6-4(8)2-1-3-5(6)9/h1-8,11,13H,9-10,12H2,(H,23,24,25);1-3,6H,4-5H2;1-3,6,11H,4-5H2;1-3H
InChIKeyHYKGIGKMUSBQRZ-UHFFFAOYSA-N
XLogP14.74
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.44
LogP ≤ 514.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene?
The IUPAC name of 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene (CID 158624387) is 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene.
What is the SMILES notation for 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene?
The canonical SMILES for 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene is Clc1cccc(Cl)c1Br.Clc1cccc(Cl)c1C1CC1.O=c1cc(COc2cccc(Cl)c2C2CC2)nc2nc(-c3ccccc3)[nH]n12.Oc1cccc(Cl)c1C1CC1.
What is the InChIKey of 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene?
The InChIKey is HYKGIGKMUSBQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2.C9H8Cl2.C9H9ClO.C6H3BrCl2/c22-16-7-4-8-17(19(16)13-9-10-13)28-12-15-11-18(27)26-21(23-15)24-20(25-26)14-5-2-1-3-6-14;2*10-7-2-1-3-8(11)9(7)6-4-5-6;7-6-4(8)2-1-3-5(6)9/h1-8,11,13H,9-10,12H2,(H,23,24,25);1-3,6H,4-5H2;1-3,6,11H,4-5H2;1-3H.
What are the key properties of 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene?
2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene has a molecular weight of 974.44 g/mol, XLogP of 14.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dichlorobenzene;3-chloro-2-cyclopropylphenol;5-[(3-chloro-2-cyclopropylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;1,3-dichloro-2-cyclopropylbenzene is sourced from PubChem (CID 158624387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).