5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine

C17H19FN6S — CID 133466060

IUPAC5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Cc2nnc(NCc3nnc4n3CCCCC4)s2)cc1
InChIInChI=1S/C17H19FN6S/c18-13-7-5-12(6-8-13)10-16-22-23-17(25-16)19-11-15-21-20-14-4-2-1-3-9-24(14)15/h5-8H,1-4,9-11H2,(H,19,23)
InChIKeySVLKQXVLRDAAJY-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.20
Rot. Bonds5

About 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133466060) has the molecular formula C17H19FN6S and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133466060
Molecular FormulaC17H19FN6S
Molecular Weight358.45 g/mol
Exact Mass358.14
IUPAC Name5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Cc2nnc(NCc3nnc4n3CCCCC4)s2)cc1
InChIInChI=1S/C17H19FN6S/c18-13-7-5-12(6-8-13)10-16-22-23-17(25-16)19-11-15-21-20-14-4-2-1-3-9-24(14)15/h5-8H,1-4,9-11H2,(H,19,23)
InChIKeySVLKQXVLRDAAJY-UHFFFAOYSA-N
XLogP3.20
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133466332
5-tert-butyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 133382927
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
CID 53499925
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine
CID 133382976
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111307106
1-[4-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 133456144
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 107077006
N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide
CID 167880020
5-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 133457119

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 133466060) is 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine is Fc1ccc(Cc2nnc(NCc3nnc4n3CCCCC4)s2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SVLKQXVLRDAAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6S/c18-13-7-5-12(6-8-13)10-16-22-23-17(25-16)19-11-15-21-20-14-4-2-1-3-9-24(14)15/h5-8H,1-4,9-11H2,(H,19,23).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 358.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133466060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).