N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide

C20H15F3N6O — CID 137425130

IUPACN-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1cn[nH]n1
InChIInChI=1S/C20H15F3N6O/c1-11-7-12(3-6-17(11)29(2)19(30)16-10-25-28-27-16)18-24-9-13-8-14(20(21,22)23)4-5-15(13)26-18/h3-10H,1-2H3,(H,25,27,28)
InChIKeyNSTAHQJAAGUOJM-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.02
Rot. Bonds3

About N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide

N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide (PubChem CID 137425130) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide
PubChem CID137425130
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC NameN-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1cn[nH]n1
InChIInChI=1S/C20H15F3N6O/c1-11-7-12(3-6-17(11)29(2)19(30)16-10-25-28-27-16)18-24-9-13-8-14(20(21,22)23)4-5-15(13)26-18/h3-10H,1-2H3,(H,25,27,28)
InChIKeyNSTAHQJAAGUOJM-UHFFFAOYSA-N
XLogP4.02
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamic acid
CID 137425160
methyl 1-methyl-5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazole-3-carboxylate
CID 137425297
2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
CID 142520430
2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline
CID 137425224
N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 137434662
N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]pyrazole-3-carboxamide
CID 137425541
2-(2-hydroxyethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinolin-2-yl]phenyl]pyrazole-3-carboxamide
CID 137425322
5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 139392520
1-(2-hydroxyethyl)-4-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-5-sulfonamide
CID 139392239
N-(2-chloro-4-fluorophenyl)-N-methyl-2H-triazole-4-carboxamide
CID 142981512
5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
CID 150786824
3-[[(2S)-1-hydroxypropan-2-yl]amino]-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139391974

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide (CID 137425130) is N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1cn[nH]n1.
What is the InChIKey of N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide?
The InChIKey is NSTAHQJAAGUOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c1-11-7-12(3-6-17(11)29(2)19(30)16-10-25-28-27-16)18-24-9-13-8-14(20(21,22)23)4-5-15(13)26-18/h3-10H,1-2H3,(H,25,27,28).
What are the key properties of N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide?
N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide has a molecular weight of 412.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 137425130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).