1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine

C14H17ClIN5 — CID 103219891

IUPAC1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(-c2ccc(I)c(Cl)c2)n1
InChIInChI=1S/C14H17ClIN5/c1-8-12(17)3-2-6-21(8)14-18-13(19-20-14)9-4-5-11(16)10(15)7-9/h4-5,7-8,12H,2-3,6,17H2,1H3,(H,18,19,20)
InChIKeyFYINFYVXBAFREL-UHFFFAOYSA-N
MW417.68 g/mol
LogP3.05
Rot. Bonds2

About 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine

1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine (PubChem CID 103219891) has the molecular formula C14H17ClIN5 and a molecular weight of 417.68 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
PubChem CID103219891
Molecular FormulaC14H17ClIN5
Molecular Weight417.68 g/mol
Exact Mass417.02
IUPAC Name1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(-c2ccc(I)c(Cl)c2)n1
InChIInChI=1S/C14H17ClIN5/c1-8-12(17)3-2-6-21(8)14-18-13(19-20-14)9-4-5-11(16)10(15)7-9/h4-5,7-8,12H,2-3,6,17H2,1H3,(H,18,19,20)
InChIKeyFYINFYVXBAFREL-UHFFFAOYSA-N
XLogP3.05
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.68
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-bromo-4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798661
1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798815
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798583
1-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798744
1-[5-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798795
2-methyl-1-[5-(2-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798801
1-[5-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798548
1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798626
1-[5-(2-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798552
1-[5-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102801454
1-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798724
1-[5-(2,4-dimethyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798769

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The IUPAC name of 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine (CID 103219891) is 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine.
What is the SMILES notation for 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The canonical SMILES for 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine is CC1C(N)CCCN1c1n[nH]c(-c2ccc(I)c(Cl)c2)n1.
What is the InChIKey of 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The InChIKey is FYINFYVXBAFREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN5/c1-8-12(17)3-2-6-21(8)14-18-13(19-20-14)9-4-5-11(16)10(15)7-9/h4-5,7-8,12H,2-3,6,17H2,1H3,(H,18,19,20).
What are the key properties of 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine has a molecular weight of 417.68 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-iodophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine is sourced from PubChem (CID 103219891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).