2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride

C22H26ClN5O — CID 119264303

IUPAC2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
SMILESCl.NC(Cc1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H25N5O.ClH/c23-19(15-16-7-3-1-4-8-16)22(28)24-18-12-10-17(11-13-18)21-26-25-20-9-5-2-6-14-27(20)21;/h1,3-4,7-8,10-13,19H,2,5-6,9,14-15,23H2,(H,24,28);1H
InChIKeyIWKZURVHMOXZKN-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.60
Rot. Bonds5

About 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride

2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride (PubChem CID 119264303) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
PubChem CID119264303
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
SMILESCl.NC(Cc1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H25N5O.ClH/c23-19(15-16-7-3-1-4-8-16)22(28)24-18-12-10-17(11-13-18)21-26-25-20-9-5-2-6-14-27(20)21;/h1,3-4,7-8,10-13,19H,2,5-6,9,14-15,23H2,(H,24,28);1H
InChIKeyIWKZURVHMOXZKN-UHFFFAOYSA-N
XLogP3.60
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119264304
2-(carbamoylamino)-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 24636880
2-amino-2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264312
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
N-[(2S)-1-oxo-3-phenyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]furan-2-carboxamide
CID 41323173
2-(4-aminophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;hydrochloride
CID 119676576
(3S)-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 7719778
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide;hydrochloride
CID 119266737
1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
CID 91906825
N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 41071988
N-[1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 4847387
2-amino-3-phenyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]propanamide
CID 119862104

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride?
The IUPAC name of 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride (CID 119264303) is 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride is Cl.NC(Cc1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride?
The InChIKey is IWKZURVHMOXZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.ClH/c23-19(15-16-7-3-1-4-8-16)22(28)24-18-12-10-17(11-13-18)21-26-25-20-9-5-2-6-14-27(20)21;/h1,3-4,7-8,10-13,19H,2,5-6,9,14-15,23H2,(H,24,28);1H.
What are the key properties of 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride?
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride has a molecular weight of 411.94 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 119264303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).