(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

C14H20ClN4S2+ — CID 9171782

IUPAC(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
SMILESC[NH+](Cc1ccc(Cl)s1)Cn1nc2n(c1=S)CCCCC2
InChIInChI=1S/C14H19ClN4S2/c1-17(9-11-6-7-12(15)21-11)10-19-14(20)18-8-4-2-3-5-13(18)16-19/h6-7H,2-5,8-10H2,1H3/p+1
InChIKeyJLUPMFBUGWGLNK-UHFFFAOYSA-O
MW343.93 g/mol
LogP2.53
Rot. Bonds4

About (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

(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 (PubChem CID 9171782) has the molecular formula C14H20ClN4S2+ and a molecular weight of 343.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9171782
Molecular FormulaC14H20ClN4S2+
Molecular Weight343.93 g/mol
Exact Mass343.08
IUPAC Name(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
SMILESC[NH+](Cc1ccc(Cl)s1)Cn1nc2n(c1=S)CCCCC2
InChIInChI=1S/C14H19ClN4S2/c1-17(9-11-6-7-12(15)21-11)10-19-14(20)18-8-4-2-3-5-13(18)16-19/h6-7H,2-5,8-10H2,1H3/p+1
InChIKeyJLUPMFBUGWGLNK-UHFFFAOYSA-O
XLogP2.53
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.93
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 113226497
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
[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9171738
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
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 27080637
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31009491
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-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 11681558
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
(5-chlorothiophen-2-yl)methyl-ethyl-[(4-phenyl-5-sulfanylidenetetrazol-1-yl)methyl]azanium
CID 9171392
(5-chlorothiophen-2-yl)methyl-methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]azanium
CID 9171796

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[NH+](Cc1ccc(Cl)s1)Cn1nc2n(c1=S)CCCCC2.
What is the InChIKey of (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?
The InChIKey is JLUPMFBUGWGLNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19ClN4S2/c1-17(9-11-6-7-12(15)21-11)10-19-14(20)18-8-4-2-3-5-13(18)16-19/h6-7H,2-5,8-10H2,1H3/p+1.
What are the key properties of (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?
(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 has a molecular weight of 343.93 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9171782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).