N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide

C18H21ClN4O — CID 126798593

IUPACN-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl
InChIInChI=1S/C18H21ClN4O/c19-14-8-7-13(11-15(14)20-17(24)10-12-5-6-12)18-22-21-16-4-2-1-3-9-23(16)18/h7-8,11-12H,1-6,9-10H2,(H,20,24)
InChIKeyCPWIDWIWQCXJQB-UHFFFAOYSA-N
MW344.85 g/mol
LogP4.06
Rot. Bonds4

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

N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide (PubChem CID 126798593) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide
PubChem CID126798593
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC NameN-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl
InChIInChI=1S/C18H21ClN4O/c19-14-8-7-13(11-15(14)20-17(24)10-12-5-6-12)18-22-21-16-4-2-1-3-9-23(16)18/h7-8,11-12H,1-6,9-10H2,(H,20,24)
InChIKeyCPWIDWIWQCXJQB-UHFFFAOYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;dihydrochloride
CID 119842661
N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide
CID 126799323
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
N-(5-amino-2-chlorophenyl)-2-cyclohexylacetamide
CID 43548756
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 119883358
2,4-dichloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124501
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide?
The IUPAC name of N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide (CID 126798593) is N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide is O=C(CC1CC1)Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide?
The InChIKey is CPWIDWIWQCXJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-14-8-7-13(11-15(14)20-17(24)10-12-5-6-12)18-22-21-16-4-2-1-3-9-23(16)18/h7-8,11-12H,1-6,9-10H2,(H,20,24).
What are the key properties of N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide?
N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide has a molecular weight of 344.85 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide is sourced from PubChem (CID 126798593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).