(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone

C16H16N6O — CID 71463332

IUPAC(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)n2nc(-c3ccncc3)nc2N)cc1
InChIInChI=1S/C16H16N6O/c1-21(2)13-5-3-12(4-6-13)15(23)22-16(17)19-14(20-22)11-7-9-18-10-8-11/h3-10H,1-2H3,(H2,17,19,20)
InChIKeyMSMHLSDJWVEZOG-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.68
Rot. Bonds3

About (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone

(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone (PubChem CID 71463332) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone
PubChem CID71463332
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)n2nc(-c3ccncc3)nc2N)cc1
InChIInChI=1S/C16H16N6O/c1-21(2)13-5-3-12(4-6-13)15(23)22-16(17)19-14(20-22)11-7-9-18-10-8-11/h3-10H,1-2H3,(H2,17,19,20)
InChIKeyMSMHLSDJWVEZOG-UHFFFAOYSA-N
XLogP1.68
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone with MolForge

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Related Compounds

1-(4-methylbenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 970375
N-Benzyl-3-({[5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)benzamide
CID 11494718
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 3922884
4-(5-amino-1-pyridin-2-yl-1H-[1,2,4]triazol-3-ylamino)-N-(2-morpholin-4-yl-ethyl)-benzamide
CID 56593682
1-(4-fluorobenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 972160
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 3934876
Benzamide, N-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-
CID 935059
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
1-(3-phenylpropanoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 971024
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]benzamide
CID 9677330
N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1455166
1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-3-methylbutan-1-one
CID 3476108

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone (CID 71463332) is (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)n2nc(-c3ccncc3)nc2N)cc1.
What is the InChIKey of (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone?
The InChIKey is MSMHLSDJWVEZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-21(2)13-5-3-12(4-6-13)15(23)22-16(17)19-14(20-22)11-7-9-18-10-8-11/h3-10H,1-2H3,(H2,17,19,20).
What are the key properties of (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone?
(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone has a molecular weight of 308.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 71463332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).