5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide

C18H18ClN5O — CID 1202271

IUPAC5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESNc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5O/c19-15-8-6-14(7-9-15)12-24-17(20)16(22-23-24)18(25)21-11-10-13-4-2-1-3-5-13/h1-9H,10-12,20H2,(H,21,25)
InChIKeyLFGOYLCPRNNCQT-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.53
Rot. Bonds6

About 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide

5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 1202271) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID1202271
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESNc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5O/c19-15-8-6-14(7-9-15)12-24-17(20)16(22-23-24)18(25)21-11-10-13-4-2-1-3-5-13/h1-9H,10-12,20H2,(H,21,25)
InChIKeyLFGOYLCPRNNCQT-UHFFFAOYSA-N
XLogP2.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide
CID 225435
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
5-Amino-N-(2-ethylphenyl)-1-{[(2-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 2134777
5-amino-1-(4-bromo-2-fluorobenzyl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135895
5-Amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide
CID 23036233
2-[3-(4-chlorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3240167
5-amino-N-benzyl-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 5308607
3-benzyl-6-cinnamyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 5310258
3-(4-chlorobenzyl)-6-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 5310367
3-Benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 5310497

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide (CID 1202271) is 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide is Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is LFGOYLCPRNNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-15-8-6-14(7-9-15)12-24-17(20)16(22-23-24)18(25)21-11-10-13-4-2-1-3-5-13/h1-9H,10-12,20H2,(H,21,25).
What are the key properties of 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide?
5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 355.83 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 1202271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).