[3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate

C18H21N5OS2 — CID 7877288

IUPAC[3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C18H21N5OS2/c1-12-8-14(26-11-19)9-13(2)17(12)20-16(24)10-25-18-22-21-15-6-4-3-5-7-23(15)18/h8-9H,3-7,10H2,1-2H3,(H,20,24)
InChIKeyGAAHXAVQIVSMKR-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.93
Rot. Bonds5

About [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate

[3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate (PubChem CID 7877288) has the molecular formula C18H21N5OS2 and a molecular weight of 387.53 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate
PubChem CID7877288
Molecular FormulaC18H21N5OS2
Molecular Weight387.53 g/mol
Exact Mass387.12
IUPAC Name[3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C18H21N5OS2/c1-12-8-14(26-11-19)9-13(2)17(12)20-16(24)10-25-18-22-21-15-6-4-3-5-7-23(15)18/h8-9H,3-7,10H2,1-2H3,(H,20,24)
InChIKeyGAAHXAVQIVSMKR-UHFFFAOYSA-N
XLogP3.93
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
CID 7877563
N-(5-chloro-2-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877380
N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 9437334
N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 41157385
N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876981
N-[(2R)-pentan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876952
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 17463707
N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 4826675
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 9323601

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate?
The IUPAC name of [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate (CID 7877288) is [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate is Cc1cc(SC#N)cc(C)c1NC(=O)CSc1nnc2n1CCCCC2.
What is the InChIKey of [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate?
The InChIKey is GAAHXAVQIVSMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS2/c1-12-8-14(26-11-19)9-13(2)17(12)20-16(24)10-25-18-22-21-15-6-4-3-5-7-23(15)18/h8-9H,3-7,10H2,1-2H3,(H,20,24).
What are the key properties of [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate?
[3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate has a molecular weight of 387.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 7877288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).