cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium

C19H27N4OS+ — CID 9281574

IUPACcyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
SMILESCOc1ccc(C[NH+](Cn2nc3n(c2=S)CCCCC3)C2CC2)cc1
InChIInChI=1S/C19H26N4OS/c1-24-17-10-6-15(7-11-17)13-21(16-8-9-16)14-23-19(25)22-12-4-2-3-5-18(22)20-23/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3/p+1
InChIKeyRVCVZQJBZJAZDF-UHFFFAOYSA-O
MW359.52 g/mol
LogP2.35
Rot. Bonds6

About cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium

cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium (PubChem CID 9281574) has the molecular formula C19H27N4OS+ and a molecular weight of 359.52 g/mol. Its IUPAC name is cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
PubChem CID9281574
Molecular FormulaC19H27N4OS+
Molecular Weight359.52 g/mol
Exact Mass359.19
IUPAC Namecyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
SMILESCOc1ccc(C[NH+](Cn2nc3n(c2=S)CCCCC3)C2CC2)cc1
InChIInChI=1S/C19H26N4OS/c1-24-17-10-6-15(7-11-17)13-21(16-8-9-16)14-23-19(25)22-12-4-2-3-5-18(22)20-23/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3/p+1
InChIKeyRVCVZQJBZJAZDF-UHFFFAOYSA-O
XLogP2.35
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium
CID 9281805
(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
CID 9171782
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 9321146
cyclopropyl-[(2,6-dioxo-1,3-diazinan-1-yl)methyl]-[(4-methoxyphenyl)methyl]azanium
CID 9281792
2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17466442
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17459153
(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 9281758
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17451006
2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31581228
N-methyl-4-[[methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]benzamide
CID 9323180
3-(4-methoxyphenyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55766711
4-methoxy-N-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]benzamide
CID 134802320

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium?
The IUPAC name of cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium (CID 9281574) is cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium?
The canonical SMILES for cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium is COc1ccc(C[NH+](Cn2nc3n(c2=S)CCCCC3)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium?
The InChIKey is RVCVZQJBZJAZDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N4OS/c1-24-17-10-6-15(7-11-17)13-21(16-8-9-16)14-23-19(25)22-12-4-2-3-5-18(22)20-23/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3/p+1.
What are the key properties of cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium?
cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium has a molecular weight of 359.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium is sourced from PubChem (CID 9281574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).