N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

C12H13F3N4O — CID 126814185

IUPACN-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESCn1ncnc1CNc1ccccc1OCC(F)(F)F
InChIInChI=1S/C12H13F3N4O/c1-19-11(17-8-18-19)6-16-9-4-2-3-5-10(9)20-7-12(13,14)15/h2-5,8,16H,6-7H2,1H3
InChIKeyHCTFDBJJCNJDPM-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.37
Rot. Bonds5

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

N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 126814185) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID126814185
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC NameN-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESCn1ncnc1CNc1ccccc1OCC(F)(F)F
InChIInChI=1S/C12H13F3N4O/c1-19-11(17-8-18-19)6-16-9-4-2-3-5-10(9)20-7-12(13,14)15/h2-5,8,16H,6-7H2,1H3
InChIKeyHCTFDBJJCNJDPM-UHFFFAOYSA-N
XLogP2.37
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
CID 68353647
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177804
N-(2-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 2988655
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
N-(2-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 741072
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
{[4-(2,5-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}amine hydrochloride
CID 56715993
3-(Phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71521026
5-(phenoxymethyl)-4-phenyl-N-propan-2-yl-1,2,4-triazol-3-amine
CID 71521623
1-(4-Cyclobutyloxy-3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71863015
1-[2-(Cyclopropylmethoxy)-4-fluorophenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 72002380

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (CID 126814185) is N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is Cn1ncnc1CNc1ccccc1OCC(F)(F)F.
What is the InChIKey of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is HCTFDBJJCNJDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-19-11(17-8-18-19)6-16-9-4-2-3-5-10(9)20-7-12(13,14)15/h2-5,8,16H,6-7H2,1H3.
What are the key properties of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 286.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 126814185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).