1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide

C23H27N5O — CID 25282296

IUPAC1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccccc1Cn1cc(C(=O)NCc2ccc(CN3CCCC3)cc2)nn1
InChIInChI=1S/C23H27N5O/c1-18-6-2-3-7-21(18)16-28-17-22(25-26-28)23(29)24-14-19-8-10-20(11-9-19)15-27-12-4-5-13-27/h2-3,6-11,17H,4-5,12-16H2,1H3,(H,24,29)
InChIKeyVUACHPZMYFCAPM-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.16
Rot. Bonds7

About 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide

1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 25282296) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID25282296
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccccc1Cn1cc(C(=O)NCc2ccc(CN3CCCC3)cc2)nn1
InChIInChI=1S/C23H27N5O/c1-18-6-2-3-7-21(18)16-28-17-22(25-26-28)23(29)24-14-19-8-10-20(11-9-19)15-27-12-4-5-13-27/h2-3,6-11,17H,4-5,12-16H2,1H3,(H,24,29)
InChIKeyVUACHPZMYFCAPM-UHFFFAOYSA-N
XLogP3.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylphenyl)methyl]-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 26395239
N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 42594376
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 18119444
1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34450094
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
N-[(2-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 83960875
N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 47078545
1-[(2-methylphenyl)methyl]-N-(3-pyridin-3-yloxypropyl)triazole-4-carboxamide
CID 42533380
1-[(2-methylphenyl)methyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917314
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
1-[(2-methylphenyl)methyl]-N-[(1S)-1-(4-methylphenyl)propyl]triazole-4-carboxamide
CID 42213988
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 56836487

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide (CID 25282296) is 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide is Cc1ccccc1Cn1cc(C(=O)NCc2ccc(CN3CCCC3)cc2)nn1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is VUACHPZMYFCAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-18-6-2-3-7-21(18)16-28-17-22(25-26-28)23(29)24-14-19-8-10-20(11-9-19)15-27-12-4-5-13-27/h2-3,6-11,17H,4-5,12-16H2,1H3,(H,24,29).
What are the key properties of 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 25282296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).