N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide

C22H25N5O — CID 167839928

IUPACN-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide
SMILESCC(C)c1nc(-c2ccccc2NC(=O)C[C@@H]2Cc3ccccc3CN2)n[nH]1
InChIInChI=1S/C22H25N5O/c1-14(2)21-25-22(27-26-21)18-9-5-6-10-19(18)24-20(28)12-17-11-15-7-3-4-8-16(15)13-23-17/h3-10,14,17,23H,11-13H2,1-2H3,(H,24,28)(H,25,26,27)/t17-/m0/s1
InChIKeyBZXSJSPAAOJMLC-KRWDZBQOSA-N
MW375.48 g/mol
LogP3.64
Rot. Bonds5

About N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide

N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide (PubChem CID 167839928) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide
PubChem CID167839928
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC NameN-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide
SMILESCC(C)c1nc(-c2ccccc2NC(=O)C[C@@H]2Cc3ccccc3CN2)n[nH]1
InChIInChI=1S/C22H25N5O/c1-14(2)21-25-22(27-26-21)18-9-5-6-10-19(18)24-20(28)12-17-11-15-7-3-4-8-16(15)13-23-17/h3-10,14,17,23H,11-13H2,1-2H3,(H,24,28)(H,25,26,27)/t17-/m0/s1
InChIKeyBZXSJSPAAOJMLC-KRWDZBQOSA-N
XLogP3.64
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylamino)-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]acetamide;hydrochloride
CID 119737134
(2S)-2-amino-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide;hydrochloride
CID 119296859
2-[(4-methylcyclohexyl)sulfamoyl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 56540098
N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 60559768
3-(2,4-dimethylphenoxy)-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 55980333
2-(2-benzylphenoxy)-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 55981359
1-propanoyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 154841515
3-amino-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119737126
1-(4-ethylphenyl)-5-oxo-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 60559874
1-methyl-6-oxo-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 51090865
4-(phenylsulfamoyl)-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 47068379
2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 47423979

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide?
The IUPAC name of N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide (CID 167839928) is N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide.
What is the SMILES notation for N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide?
The canonical SMILES for N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide is CC(C)c1nc(-c2ccccc2NC(=O)C[C@@H]2Cc3ccccc3CN2)n[nH]1.
What is the InChIKey of N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide?
The InChIKey is BZXSJSPAAOJMLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O/c1-14(2)21-25-22(27-26-21)18-9-5-6-10-19(18)24-20(28)12-17-11-15-7-3-4-8-16(15)13-23-17/h3-10,14,17,23H,11-13H2,1-2H3,(H,24,28)(H,25,26,27)/t17-/m0/s1.
What are the key properties of N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide?
N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide has a molecular weight of 375.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide is sourced from PubChem (CID 167839928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).