1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide

C19H21N5O2 — CID 42533380

IUPAC1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
SMILESCc1ccccc1Cn1cc(C(=O)NCCCOc2cccnc2)nn1
InChIInChI=1S/C19H21N5O2/c1-15-6-2-3-7-16(15)13-24-14-18(22-23-24)19(25)21-10-5-11-26-17-8-4-9-20-12-17/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,21,25)
InChIKeyTUMDMDMHPXYJOQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.23
Rot. Bonds8

About 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide

1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide (PubChem CID 42533380) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
PubChem CID42533380
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
SMILESCc1ccccc1Cn1cc(C(=O)NCCCOc2cccnc2)nn1
InChIInChI=1S/C19H21N5O2/c1-15-6-2-3-7-16(15)13-24-14-18(22-23-24)19(25)21-10-5-11-26-17-8-4-9-20-12-17/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,21,25)
InChIKeyTUMDMDMHPXYJOQ-UHFFFAOYSA-N
XLogP2.23
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
CID 42291201
1-[(2-fluorophenyl)methyl]-N-[(2S)-2-pyridin-3-yloxypropyl]triazole-4-carboxamide
CID 25289510
1-[(2-methylphenyl)methyl]-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 26395239
1-cyclohexyl-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
CID 42197797
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
CID 25282296
methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate
CID 42215304
2-propan-2-yl-N-(3-pyridin-3-yloxypropyl)pyrimidine-4-carboxamide
CID 119067728
1-methyl-5-oxo-N-(3-pyridin-3-yloxypropyl)-4H-1,2,4-triazole-3-carboxamide
CID 156584225
2-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)propanamide
CID 119060315
1-[(2-fluorophenyl)methyl]-N-(2-pyridin-4-ylethyl)triazole-4-carboxamide
CID 42465768
2-N-(3-methoxypropyl)-4-N-[(2-methylphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109082650

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide (CID 42533380) is 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide is Cc1ccccc1Cn1cc(C(=O)NCCCOc2cccnc2)nn1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide?
The InChIKey is TUMDMDMHPXYJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-15-6-2-3-7-16(15)13-24-14-18(22-23-24)19(25)21-10-5-11-26-17-8-4-9-20-12-17/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,21,25).
What are the key properties of 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide?
1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide is sourced from PubChem (CID 42533380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).