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

C22H22ClF2N7 — CID 66859119

IUPAC5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ncn(-c2ccc(Nc3n[nH]c(C(CCCCCl)c4ccc(F)cc4)n3)cc2F)n1
InChIInChI=1S/C22H22ClF2N7/c1-14-26-13-32(31-14)20-10-9-17(12-19(20)25)27-22-28-21(29-30-22)18(4-2-3-11-23)15-5-7-16(24)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H2,27,28,29,30)
InChIKeyPHFBLSCPCBYBON-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.26
Rot. Bonds9

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

5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66859119) has the molecular formula C22H22ClF2N7 and a molecular weight of 457.92 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID66859119
Molecular FormulaC22H22ClF2N7
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ncn(-c2ccc(Nc3n[nH]c(C(CCCCCl)c4ccc(F)cc4)n3)cc2F)n1
InChIInChI=1S/C22H22ClF2N7/c1-14-26-13-32(31-14)20-10-9-17(12-19(20)25)27-22-28-21(29-30-22)18(4-2-3-11-23)15-5-7-16(24)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H2,27,28,29,30)
InChIKeyPHFBLSCPCBYBON-UHFFFAOYSA-N
XLogP5.26
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 66859119) is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1ncn(-c2ccc(Nc3n[nH]c(C(CCCCCl)c4ccc(F)cc4)n3)cc2F)n1.
What is the InChIKey of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is PHFBLSCPCBYBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7/c1-14-26-13-32(31-14)20-10-9-17(12-19(20)25)27-22-28-21(29-30-22)18(4-2-3-11-23)15-5-7-16(24)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H2,27,28,29,30).
What are the key properties of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 457.92 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66859119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).