N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine

C15H12ClF2N5O — CID 130309368

IUPACN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine
SMILESFC(F)Oc1cc(-n2cc(CNc3ccccn3)nn2)ccc1Cl
InChIInChI=1S/C15H12ClF2N5O/c16-12-5-4-11(7-13(12)24-15(17)18)23-9-10(21-22-23)8-20-14-3-1-2-6-19-14/h1-7,9,15H,8H2,(H,19,20)
InChIKeyQVFZWKFTJHULNK-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.53
Rot. Bonds6

About N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine

N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine (PubChem CID 130309368) has the molecular formula C15H12ClF2N5O and a molecular weight of 351.74 g/mol. Its IUPAC name is N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine
PubChem CID130309368
Molecular FormulaC15H12ClF2N5O
Molecular Weight351.74 g/mol
Exact Mass351.07
IUPAC NameN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine
SMILESFC(F)Oc1cc(-n2cc(CNc3ccccn3)nn2)ccc1Cl
InChIInChI=1S/C15H12ClF2N5O/c16-12-5-4-11(7-13(12)24-15(17)18)23-9-10(21-22-23)8-20-14-3-1-2-6-19-14/h1-7,9,15H,8H2,(H,19,20)
InChIKeyQVFZWKFTJHULNK-UHFFFAOYSA-N
XLogP3.53
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrrolo[1,2-a]pyrazin-1-amine
CID 16095201
US10071988, Example 374
CID 130302340
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
US10071988, Example 503
CID 130309786
US9981950, Example 110
CID 118870090
4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 24948465
6-chloro-N-ethyl-7-methoxy-3-(1-methylpyrazol-4-yl)quinoxalin-2-amine
CID 56952731
3-(1-benzylpyrazol-4-yl)-6-chloro-N-ethyl-7-methoxyquinoxalin-2-amine
CID 56952833
US9981950, Example 98
CID 118870067

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine?
The IUPAC name of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine (CID 130309368) is N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine is FC(F)Oc1cc(-n2cc(CNc3ccccn3)nn2)ccc1Cl.
What is the InChIKey of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine?
The InChIKey is QVFZWKFTJHULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N5O/c16-12-5-4-11(7-13(12)24-15(17)18)23-9-10(21-22-23)8-20-14-3-1-2-6-19-14/h1-7,9,15H,8H2,(H,19,20).
What are the key properties of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine?
N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine has a molecular weight of 351.74 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 130309368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).