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

C19H23N7 — CID 56593837

IUPAC3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1
InChIInChI=1S/C19H23N7/c1-25-11-8-14(9-12-25)15-5-4-6-16(13-15)22-19-23-18(20)26(24-19)17-7-2-3-10-21-17/h2-7,10,13-14H,8-9,11-12H2,1H3,(H3,20,22,23,24)
InChIKeyOUEQZEHZIJMBLB-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.80
Rot. Bonds4

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

3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 56593837) has the molecular formula C19H23N7 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID56593837
Molecular FormulaC19H23N7
Molecular Weight349.44 g/mol
Exact Mass349.20
IUPAC Name3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1
InChIInChI=1S/C19H23N7/c1-25-11-8-14(9-12-25)15-5-4-6-16(13-15)22-19-23-18(20)26(24-19)17-7-2-3-10-21-17/h2-7,10,13-14H,8-9,11-12H2,1H3,(H3,20,22,23,24)
InChIKeyOUEQZEHZIJMBLB-UHFFFAOYSA-N
XLogP2.80
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 56593837) is 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1.
What is the InChIKey of 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is OUEQZEHZIJMBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7/c1-25-11-8-14(9-12-25)15-5-4-6-16(13-15)22-19-23-18(20)26(24-19)17-7-2-3-10-21-17/h2-7,10,13-14H,8-9,11-12H2,1H3,(H3,20,22,23,24).
What are the key properties of 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 349.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56593837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).