1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine

C19H28FN7 — CID 66694821

IUPAC1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(C2CCN(c3ccc(-n4nc(N)nc4N)cc3F)CC2)CC1
InChIInChI=1S/C19H28FN7/c1-25-8-4-13(5-9-25)14-6-10-26(11-7-14)17-3-2-15(12-16(17)20)27-19(22)23-18(21)24-27/h2-3,12-14H,4-11H2,1H3,(H4,21,22,23,24)
InChIKeySWHCNWNLZCEHRB-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.13
Rot. Bonds3

About 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine

1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 66694821) has the molecular formula C19H28FN7 and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID66694821
Molecular FormulaC19H28FN7
Molecular Weight373.48 g/mol
Exact Mass373.24
IUPAC Name1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(C2CCN(c3ccc(-n4nc(N)nc4N)cc3F)CC2)CC1
InChIInChI=1S/C19H28FN7/c1-25-8-4-13(5-9-25)14-6-10-26(11-7-14)17-3-2-15(12-16(17)20)27-19(22)23-18(21)24-27/h2-3,12-14H,4-11H2,1H3,(H4,21,22,23,24)
InChIKeySWHCNWNLZCEHRB-UHFFFAOYSA-N
XLogP2.13
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-butanimidoylpiperidin-1-yl)-3-fluorophenyl]-1,2,4-triazole-3,5-diamine
CID 174600529
1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 66694962
5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine
CID 156503673
3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
CID 142373155
1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine
CID 171101628
4-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3-dimethylpyrazol-5-amine
CID 156503629
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
4-(4-benzylpiperidin-1-yl)-3-fluoroaniline
CID 43346322
3-cyclobutyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743859
1-(2,4-difluorophenyl)piperidin-4-ol
CID 10584688
2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide
CID 164606437
9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
CID 118420828

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine (CID 66694821) is 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine is CN1CCC(C2CCN(c3ccc(-n4nc(N)nc4N)cc3F)CC2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is SWHCNWNLZCEHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN7/c1-25-8-4-13(5-9-25)14-6-10-26(11-7-14)17-3-2-15(12-16(17)20)27-19(22)23-18(21)24-27/h2-3,12-14H,4-11H2,1H3,(H4,21,22,23,24).
What are the key properties of 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine?
1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 373.48 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66694821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).