(E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

C22H21ClN4O — CID 2386312

IUPAC(E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H21ClN4O/c23-19-7-4-3-6-16(19)11-14-21(28)24-18-12-9-17(10-13-18)22-26-25-20-8-2-1-5-15-27(20)22/h3-4,6-7,9-14H,1-2,5,8,15H2,(H,24,28)/b14-11+
InChIKeyBSMFIIJZNTYYNS-SDNWHVSQSA-N
MW392.89 g/mol
LogP4.98
Rot. Bonds4

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

(E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 2386312) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
PubChem CID2386312
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H21ClN4O/c23-19-7-4-3-6-16(19)11-14-21(28)24-18-12-9-17(10-13-18)22-26-25-20-8-2-1-5-15-27(20)22/h3-4,6-7,9-14H,1-2,5,8,15H2,(H,24,28)/b14-11+
InChIKeyBSMFIIJZNTYYNS-SDNWHVSQSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)acetamide
CID 54583080
2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502902
N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 121345817
(E)-3-pyridin-3-yl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 25519181
N-(4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)acetamide
CID 54585992
N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide
CID 148648403
3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 2086049
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 8502910
3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267332
2-chloro-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)acetamide
CID 16227306
2-(2-Chloro-6-fluorophenyl)-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-YL}phenyl)acetamide
CID 2107458
2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669747

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (CID 2386312) is (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The InChIKey is BSMFIIJZNTYYNS-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-19-7-4-3-6-16(19)11-14-21(28)24-18-12-9-17(10-13-18)22-26-25-20-8-2-1-5-15-27(20)22/h3-4,6-7,9-14H,1-2,5,8,15H2,(H,24,28)/b14-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide has a molecular weight of 392.89 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 2386312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).