[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone

C22H19N5O — CID 3886731

IUPAC[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)c1
InChIInChI=1S/C22H19N5O/c1-16-7-5-10-18(13-16)21(28)27-22(24-14-17-8-3-2-4-9-17)25-20(26-27)19-11-6-12-23-15-19/h2-13,15H,14H2,1H3,(H,24,25,26)
InChIKeyBDHHADZJCBXZRL-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.95
Rot. Bonds5

About [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone

[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 3886731) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
PubChem CID3886731
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)c1
InChIInChI=1S/C22H19N5O/c1-16-7-5-10-18(13-16)21(28)27-22(24-14-17-8-3-2-4-9-17)25-20(26-27)19-11-6-12-23-15-19/h2-13,15H,14H2,1H3,(H,24,25,26)
InChIKeyBDHHADZJCBXZRL-UHFFFAOYSA-N
XLogP3.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-Azanyl-6-[1-Methyl-5-(1-Phenylcyclopropyl)-1,2,4-Triazol-3-Yl]pyrazin-2-Yl]benzamide
CID 126480574
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
4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145994823
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 3922884
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
3-Chloro-5-[1-(3-Methylpyridin-2-Yl)-3-Phenyl-1h-1,2,4-Triazol-5-Yl]pyridin-2(1h)-One
CID 135566877
N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzamide
CID 46237928
N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 707946
(3E)-3-{2-[(3-methylphenyl)carbonyl]hydrazinylidene}-N-(pyridin-2-yl)butanamide
CID 9594651

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (CID 3886731) is [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)c1.
What is the InChIKey of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is BDHHADZJCBXZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-16-7-5-10-18(13-16)21(28)27-22(24-14-17-8-3-2-4-9-17)25-20(26-27)19-11-6-12-23-15-19/h2-13,15H,14H2,1H3,(H,24,25,26).
What are the key properties of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 369.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 3886731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).