phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone

C17H16N4OS — CID 10403985

IUPACphenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone
SMILESO=C(c1ccccc1)N1CCCCn2c(-c3cccs3)nnc21
InChIInChI=1S/C17H16N4OS/c22-16(13-7-2-1-3-8-13)21-11-5-4-10-20-15(18-19-17(20)21)14-9-6-12-23-14/h1-3,6-9,12H,4-5,10-11H2
InChIKeyGTXLPKIUZLJHPT-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.45
Rot. Bonds2

About phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone

phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone (PubChem CID 10403985) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone.

Molecular Properties

Compound Namephenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone
PubChem CID10403985
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Namephenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone
SMILESO=C(c1ccccc1)N1CCCCn2c(-c3cccs3)nnc21
InChIInChI=1S/C17H16N4OS/c22-16(13-7-2-1-3-8-13)21-11-5-4-10-20-15(18-19-17(20)21)14-9-6-12-23-14/h1-3,6-9,12H,4-5,10-11H2
InChIKeyGTXLPKIUZLJHPT-UHFFFAOYSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone
CID 140983481
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24559266
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 4786202
8-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117152848
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 41095555
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27292622
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 32972869
phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199250
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 8878762
(3-benzoyl-2-methylidene-1,3-diazinan-1-yl)-phenylmethanone
CID 101497128

Frequently Asked Questions

What is the IUPAC name of phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone?
The IUPAC name of phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone (CID 10403985) is phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone.
What is the SMILES notation for phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone?
The canonical SMILES for phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone is O=C(c1ccccc1)N1CCCCn2c(-c3cccs3)nnc21.
What is the InChIKey of phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone?
The InChIKey is GTXLPKIUZLJHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-16(13-7-2-1-3-8-13)21-11-5-4-10-20-15(18-19-17(20)21)14-9-6-12-23-14/h1-3,6-9,12H,4-5,10-11H2.
What are the key properties of phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone?
phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone has a molecular weight of 324.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methanone is sourced from PubChem (CID 10403985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).