[4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone

C17H15ClF3N5OS — CID 53203496

IUPAC[4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1
InChIInChI=1S/C17H15ClF3N5OS/c18-11-2-5-14-22-23-16(26(14)10-11)25-7-1-6-24(8-9-25)15(27)12-3-4-13(28-12)17(19,20)21/h2-5,10H,1,6-9H2
InChIKeyBKYCYFOUFAIZEB-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.82
Rot. Bonds2

About [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone

[4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone (PubChem CID 53203496) has the molecular formula C17H15ClF3N5OS and a molecular weight of 429.86 g/mol. Its IUPAC name is [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
PubChem CID53203496
Molecular FormulaC17H15ClF3N5OS
Molecular Weight429.86 g/mol
Exact Mass429.06
IUPAC Name[4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1
InChIInChI=1S/C17H15ClF3N5OS/c18-11-2-5-14-22-23-16(26(14)10-11)25-7-1-6-24(8-9-25)15(27)12-3-4-13(28-12)17(19,20)21/h2-5,10H,1,6-9H2
InChIKeyBKYCYFOUFAIZEB-UHFFFAOYSA-N
XLogP3.82
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone with MolForge

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Related Compounds

[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
CID 53203403
(4-butylpiperazin-1-yl)-[1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone
CID 53203356
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 53203104
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 122334960
pyrrolidin-1-yl-[(3R)-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-3-yl]methanone
CID 95115197
[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
CID 53158746
(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 53203469
(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 87054141
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
CID 53203100
(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 112810429
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[2-(diethylamino)ethyl]piperidine-3-carboxamide
CID 53202982
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 30454346

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone (CID 53203496) is [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone is O=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1.
What is the InChIKey of [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone?
The InChIKey is BKYCYFOUFAIZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5OS/c18-11-2-5-14-22-23-16(26(14)10-11)25-7-1-6-24(8-9-25)15(27)12-3-4-13(28-12)17(19,20)21/h2-5,10H,1,6-9H2.
What are the key properties of [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone?
[4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone has a molecular weight of 429.86 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 53203496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).