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

C19H23N7 — CID 56593836

IUPAC3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
InChIInChI=1S/C19H23N7/c1-25-12-9-15(10-13-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-11-21-17/h2-8,11,15H,9-10,12-13H2,1H3,(H3,20,22,23,24)
InChIKeyJBBBYMPMAJVCSI-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.80
Rot. Bonds4

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

3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 56593836) has the molecular formula C19H23N7 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID56593836
Molecular FormulaC19H23N7
Molecular Weight349.44 g/mol
Exact Mass349.20
IUPAC Name3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
InChIInChI=1S/C19H23N7/c1-25-12-9-15(10-13-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-11-21-17/h2-8,11,15H,9-10,12-13H2,1H3,(H3,20,22,23,24)
InChIKeyJBBBYMPMAJVCSI-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-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 56593836) is 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.
What is the InChIKey of 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is JBBBYMPMAJVCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7/c1-25-12-9-15(10-13-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-11-21-17/h2-8,11,15H,9-10,12-13H2,1H3,(H3,20,22,23,24).
What are the key properties of 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-(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-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56593836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).