3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile

C15H18N6 — CID 102800422

IUPAC3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
SMILESCNC1CCN(c2n[nH]c(-c3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C15H18N6/c1-17-13-5-7-21(8-6-13)15-18-14(19-20-15)12-4-2-3-11(9-12)10-16/h2-4,9,13,17H,5-8H2,1H3,(H,18,19,20)
InChIKeyMZOFUZPNPHFCRD-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.53
Rot. Bonds3

About 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile

3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile (PubChem CID 102800422) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
PubChem CID102800422
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
SMILESCNC1CCN(c2n[nH]c(-c3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C15H18N6/c1-17-13-5-7-21(8-6-13)15-18-14(19-20-15)12-4-2-3-11(9-12)10-16/h2-4,9,13,17H,5-8H2,1H3,(H,18,19,20)
InChIKeyMZOFUZPNPHFCRD-UHFFFAOYSA-N
XLogP1.53
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102797737
1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800470
3-fluoro-2-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 136678085
1-[5-(2-ethylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800340
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800385
3-[3-(4-aminopiperidin-1-yl)-1H-pyrazol-5-yl]benzonitrile
CID 114697653
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800349
4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile
CID 121378188
N-methyl-1-[1-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800138
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
N-[5-(3-cyanophenyl)-1H-1,2,4-triazol-3-yl]-5-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 166357436
1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 103400516

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile (CID 102800422) is 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile is CNC1CCN(c2n[nH]c(-c3cccc(C#N)c3)n2)CC1.
What is the InChIKey of 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile?
The InChIKey is MZOFUZPNPHFCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-17-13-5-7-21(8-6-13)15-18-14(19-20-15)12-4-2-3-11(9-12)10-16/h2-4,9,13,17H,5-8H2,1H3,(H,18,19,20).
What are the key properties of 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile?
3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile is sourced from PubChem (CID 102800422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).