(2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone

C15H15ClFN5O2 — CID 134695794

IUPAC(2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cn[nH]n1)N1CCCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H15ClFN5O2/c16-12-8-10(17)2-3-11(12)14(23)21-4-1-5-22(7-6-21)15(24)13-9-18-20-19-13/h2-3,8-9H,1,4-7H2,(H,18,19,20)
InChIKeyRFHXCIKRMSBUMO-UHFFFAOYSA-N
MW351.77 g/mol
LogP1.59
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 134695794) has the molecular formula C15H15ClFN5O2 and a molecular weight of 351.77 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID134695794
Molecular FormulaC15H15ClFN5O2
Molecular Weight351.77 g/mol
Exact Mass351.09
IUPAC Name(2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cn[nH]n1)N1CCCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H15ClFN5O2/c16-12-8-10(17)2-3-11(12)14(23)21-4-1-5-22(7-6-21)15(24)13-9-18-20-19-13/h2-3,8-9H,1,4-7H2,(H,18,19,20)
InChIKeyRFHXCIKRMSBUMO-UHFFFAOYSA-N
XLogP1.59
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
[4-(2-chlorophenyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 112729784
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849985
(2-chloro-4-fluorophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91904740
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone (CID 134695794) is (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cn[nH]n1)N1CCCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RFHXCIKRMSBUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O2/c16-12-8-10(17)2-3-11(12)14(23)21-4-1-5-22(7-6-21)15(24)13-9-18-20-19-13/h2-3,8-9H,1,4-7H2,(H,18,19,20).
What are the key properties of (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 351.77 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134695794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).