2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide

C22H21N5OS — CID 156907164

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide
SMILESNCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C22H21N5OS/c23-12-20-14-26(25-24-20)15-22(28)27(13-17-10-11-29-16-17)21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,14,16H,12-13,15,23H2
InChIKeyHMIJCJRWBCNPNX-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.70
Rot. Bonds7

About 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 156907164) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide
PubChem CID156907164
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide
SMILESNCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C22H21N5OS/c23-12-20-14-26(25-24-20)15-22(28)27(13-17-10-11-29-16-17)21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,14,16H,12-13,15,23H2
InChIKeyHMIJCJRWBCNPNX-UHFFFAOYSA-N
XLogP3.70
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide (CID 156907164) is 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide is NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is HMIJCJRWBCNPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c23-12-20-14-26(25-24-20)15-22(28)27(13-17-10-11-29-16-17)21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,14,16H,12-13,15,23H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 403.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 156907164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).