5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile

C16H16F3N5 — CID 75508417

IUPAC5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(NCc2nnc3n2CCCCC3)ccc1C(F)(F)F
InChIInChI=1S/C16H16F3N5/c17-16(18,19)13-6-5-12(8-11(13)9-20)21-10-15-23-22-14-4-2-1-3-7-24(14)15/h5-6,8,21H,1-4,7,10H2
InChIKeyRNVHHETZOTYKDN-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.51
Rot. Bonds3

About 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile

5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 75508417) has the molecular formula C16H16F3N5 and a molecular weight of 335.33 g/mol. Its IUPAC name is 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID75508417
Molecular FormulaC16H16F3N5
Molecular Weight335.33 g/mol
Exact Mass335.14
IUPAC Name5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(NCc2nnc3n2CCCCC3)ccc1C(F)(F)F
InChIInChI=1S/C16H16F3N5/c17-16(18,19)13-6-5-12(8-11(13)9-20)21-10-15-23-22-14-4-2-1-3-7-24(14)15/h5-6,8,21H,1-4,7,10H2
InChIKeyRNVHHETZOTYKDN-UHFFFAOYSA-N
XLogP3.51
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133382987
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 107077006
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 7523866
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
3-chloro-4-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566161
4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile
CID 107077422
3,5-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523872
4-[(2S)-butan-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523875
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743

Frequently Asked Questions

What is the IUPAC name of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile (CID 75508417) is 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1cc(NCc2nnc3n2CCCCC3)ccc1C(F)(F)F.
What is the InChIKey of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is RNVHHETZOTYKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5/c17-16(18,19)13-6-5-12(8-11(13)9-20)21-10-15-23-22-14-4-2-1-3-7-24(14)15/h5-6,8,21H,1-4,7,10H2.
What are the key properties of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 335.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 75508417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).