N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide

C26H29N5O — CID 45281074

IUPACN-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCN[C@H](C)c3cccc4ccccc34)n2)cc1C
InChIInChI=1S/C26H29N5O/c1-18-12-13-22(16-19(18)2)29-26(32)25-28-17-31(30-25)15-7-14-27-20(3)23-11-6-9-21-8-4-5-10-24(21)23/h4-6,8-13,16-17,20,27H,7,14-15H2,1-3H3,(H,29,32)/t20-/m1/s1
InChIKeyUVZFUWVYPXPUBZ-HXUWFJFHSA-N
MW427.55 g/mol
LogP5.04
Rot. Bonds8

About N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281074) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281074
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCN[C@H](C)c3cccc4ccccc34)n2)cc1C
InChIInChI=1S/C26H29N5O/c1-18-12-13-22(16-19(18)2)29-26(32)25-28-17-31(30-25)15-7-14-27-20(3)23-11-6-9-21-8-4-5-10-24(21)23/h4-6,8-13,16-17,20,27H,7,14-15H2,1-3H3,(H,29,32)/t20-/m1/s1
InChIKeyUVZFUWVYPXPUBZ-HXUWFJFHSA-N
XLogP5.04
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide (CID 45281074) is N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCN[C@H](C)c3cccc4ccccc34)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is UVZFUWVYPXPUBZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N5O/c1-18-12-13-22(16-19(18)2)29-26(32)25-28-17-31(30-25)15-7-14-27-20(3)23-11-6-9-21-8-4-5-10-24(21)23/h4-6,8-13,16-17,20,27H,7,14-15H2,1-3H3,(H,29,32)/t20-/m1/s1.
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).