3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C16H16ClN3OS — CID 2414965

IUPAC3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOc1ccc2c(Cl)c(-c3nnc4n3CCCCC4)sc2c1
InChIInChI=1S/C16H16ClN3OS/c1-21-10-6-7-11-12(9-10)22-15(14(11)17)16-19-18-13-5-3-2-4-8-20(13)16/h6-7,9H,2-5,8H2,1H3
InChIKeyHXGGNHRLPHGOTP-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.55
Rot. Bonds2

About 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2414965) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2414965
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOc1ccc2c(Cl)c(-c3nnc4n3CCCCC4)sc2c1
InChIInChI=1S/C16H16ClN3OS/c1-21-10-6-7-11-12(9-10)22-15(14(11)17)16-19-18-13-5-3-2-4-8-20(13)16/h6-7,9H,2-5,8H2,1H3
InChIKeyHXGGNHRLPHGOTP-UHFFFAOYSA-N
XLogP4.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

2-{[5-(3-chloro-6-methoxy-1-benzothien-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1177947
methyl {[5-(3-chloro-6-methoxy-1-benzothien-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetate
CID 1303890
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 2373764
[1]Benzothieno[2,3-f]-1,2,4-triazolo[4,3-d][1,4]thiazepine, 5,6-dihydro-9-methoxy-
CID 512472
3-(3-Chloro-1-benzothiophen-2-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58244287
3-(1-Benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 57475319
3-(5-Chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 57475377
5-[1-[2-(4-Methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
CID 139776016
2-[[5-(3-Chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1177948
2-{[5-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1611238
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazole
CID 2139581
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-4H-1,2,4-triazole
CID 2139588

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2414965) is 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is COc1ccc2c(Cl)c(-c3nnc4n3CCCCC4)sc2c1.
What is the InChIKey of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is HXGGNHRLPHGOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-21-10-6-7-11-12(9-10)22-15(14(11)17)16-19-18-13-5-3-2-4-8-20(13)16/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 333.84 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2414965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).