1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole

C16H16ClF2N5O — CID 118870093

IUPAC1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole
SMILESCC(C)c1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C16H16ClF2N5O/c1-10(2)15-20-5-6-23(15)8-11-9-24(22-21-11)12-3-4-13(17)14(7-12)25-16(18)19/h3-7,9-10,16H,8H2,1-2H3
InChIKeyOSODAZMEELVOGC-UHFFFAOYSA-N
MW367.79 g/mol
LogP3.89
Rot. Bonds6

About 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole

1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole (PubChem CID 118870093) has the molecular formula C16H16ClF2N5O and a molecular weight of 367.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole
PubChem CID118870093
Molecular FormulaC16H16ClF2N5O
Molecular Weight367.79 g/mol
Exact Mass367.10
IUPAC Name1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole
SMILESCC(C)c1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C16H16ClF2N5O/c1-10(2)15-20-5-6-23(15)8-11-9-24(22-21-11)12-3-4-13(17)14(7-12)25-16(18)19/h3-7,9-10,16H,8H2,1-2H3
InChIKeyOSODAZMEELVOGC-UHFFFAOYSA-N
XLogP3.89
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10071988, Example 374
CID 130302340
US10071988, Example 2
CID 130309368
US10071988, Example 10
CID 130309375
4-[[1-[4-Chloro-3-(difluoromethoxy)phenyl]triazol-4-
CID 130309378
US10071988, Example 22
CID 130309388
US10071988, Example 98
CID 130309456
US9981950, Example 110
CID 118870090
4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 24948465
US9981950, Example 101
CID 118870066
US9981950, Example 98
CID 118870067
US9981950, Example 57
CID 118870077
US9981950, Example 100
CID 118870087

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole (CID 118870093) is 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole is CC(C)c1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole?
The InChIKey is OSODAZMEELVOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N5O/c1-10(2)15-20-5-6-23(15)8-11-9-24(22-21-11)12-3-4-13(17)14(7-12)25-16(18)19/h3-7,9-10,16H,8H2,1-2H3.
What are the key properties of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole?
1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole has a molecular weight of 367.79 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).