5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

C21H20ClF2N7 — CID 66860215

IUPAC5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCl)c3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C21H20ClF2N7/c1-13-25-12-26-31(13)19-9-8-16(11-18(19)24)27-21-28-20(29-30-21)17(3-2-10-22)14-4-6-15(23)7-5-14/h4-9,11-12,17H,2-3,10H2,1H3,(H2,27,28,29,30)
InChIKeyZUHVQVZFHDWJJS-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.87
Rot. Bonds8

About 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66860215) has the molecular formula C21H20ClF2N7 and a molecular weight of 443.89 g/mol. Its IUPAC name is 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID66860215
Molecular FormulaC21H20ClF2N7
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCl)c3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C21H20ClF2N7/c1-13-25-12-26-31(13)19-9-8-16(11-18(19)24)27-21-28-20(29-30-21)17(3-2-10-22)14-4-6-15(23)7-5-14/h4-9,11-12,17H,2-3,10H2,1H3,(H2,27,28,29,30)
InChIKeyZUHVQVZFHDWJJS-UHFFFAOYSA-N
XLogP4.87
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(8S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58109980
(R)-N-(3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)phenyl)-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58110046
(9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110055
N-(3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)phenyl)-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58110058
(9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110094
N-(3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)phenyl)-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110121
(9R)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110149
N-(3-fluoro-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110159
(9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110187
(9S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 66858685
5-(5-chloro-1-(4-fluorophenyl)-3-methylenepentyl)-N-(3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)phenyl)-1H-1,2,4-triazol-3-amine
CID 66858790
5-(5-chloro-1-(4-fluorophenyl)pentyl)-N-(3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)phenyl)-1H-1,2,4-triazol-3-amine
CID 66858829

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 66860215) is 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCl)c3ccc(F)cc3)n2)cc1F.
What is the InChIKey of 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is ZUHVQVZFHDWJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7/c1-13-25-12-26-31(13)19-9-8-16(11-18(19)24)27-21-28-20(29-30-21)17(3-2-10-22)14-4-6-15(23)7-5-14/h4-9,11-12,17H,2-3,10H2,1H3,(H2,27,28,29,30).
What are the key properties of 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 443.89 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-(4-fluorophenyl)butyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66860215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).