2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline

C12H14F2N4O — CID 43524807

IUPAC2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(CNc2ccccc2OC(F)F)n1C
InChIInChI=1S/C12H14F2N4O/c1-8-16-17-11(18(8)2)7-15-9-5-3-4-6-10(9)19-12(13)14/h3-6,12,15H,7H2,1-2H3
InChIKeyXCJSWTIDSYWELI-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.34
Rot. Bonds5

About 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline

2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 43524807) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID43524807
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(CNc2ccccc2OC(F)F)n1C
InChIInChI=1S/C12H14F2N4O/c1-8-16-17-11(18(8)2)7-15-9-5-3-4-6-10(9)19-12(13)14/h3-6,12,15H,7H2,1-2H3
InChIKeyXCJSWTIDSYWELI-UHFFFAOYSA-N
XLogP2.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
3-methoxy-N-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)aniline
CID 2386043
2-{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(2-methoxy-phenyl)-acetamide
CID 1133053
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177804
1-(4-Fluorophenyl)-3-(2-methoxyphenyl)-1-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-YL}methyl)urea
CID 7267308
2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177817
5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267320
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
1-(2-Methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
CID 6489506
2,4-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177805
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 51084714
4-(2-methoxyphenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 53499159

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline (CID 43524807) is 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline is Cc1nnc(CNc2ccccc2OC(F)F)n1C.
What is the InChIKey of 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is XCJSWTIDSYWELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c1-8-16-17-11(18(8)2)7-15-9-5-3-4-6-10(9)19-12(13)14/h3-6,12,15H,7H2,1-2H3.
What are the key properties of 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 268.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 43524807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).