(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium

C13H18ClN4S2+ — CID 9236777

IUPAC(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
SMILESCc1nn(C[NH+](C)Cc2ccc(Cl)s2)c(=S)n1C1CC1
InChIInChI=1S/C13H17ClN4S2/c1-9-15-17(13(19)18(9)10-3-4-10)8-16(2)7-11-5-6-12(14)20-11/h5-6,10H,3-4,7-8H2,1-2H3/p+1
InChIKeyWSWARCNEVKORFN-UHFFFAOYSA-O
MW329.90 g/mol
LogP2.44
Rot. Bonds5

About (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium

(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium (PubChem CID 9236777) has the molecular formula C13H18ClN4S2+ and a molecular weight of 329.90 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
PubChem CID9236777
Molecular FormulaC13H18ClN4S2+
Molecular Weight329.90 g/mol
Exact Mass329.07
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
SMILESCc1nn(C[NH+](C)Cc2ccc(Cl)s2)c(=S)n1C1CC1
InChIInChI=1S/C13H17ClN4S2/c1-9-15-17(13(19)18(9)10-3-4-10)8-16(2)7-11-5-6-12(14)20-11/h5-6,10H,3-4,7-8H2,1-2H3/p+1
InChIKeyWSWARCNEVKORFN-UHFFFAOYSA-O
XLogP2.44
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.90
LogP ≤ 52.44
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

(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
(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9171957
(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9171935
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9236801
[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9171738
(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 9240556
(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium
CID 9171711
(5-chlorothiophen-2-yl)methyl-methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]azanium
CID 9171796
(5-chlorothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium
CID 9172013
(5-chlorothiophen-2-yl)methyl-[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 8787097
(5-chlorothiophen-2-yl)methyl-ethyl-[(4-phenyl-5-sulfanylidenetetrazol-1-yl)methyl]azanium
CID 9171392
(5-chlorothiophen-2-yl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8787229

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium (CID 9236777) is (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium is Cc1nn(C[NH+](C)Cc2ccc(Cl)s2)c(=S)n1C1CC1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The InChIKey is WSWARCNEVKORFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17ClN4S2/c1-9-15-17(13(19)18(9)10-3-4-10)8-16(2)7-11-5-6-12(14)20-11/h5-6,10H,3-4,7-8H2,1-2H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium has a molecular weight of 329.90 g/mol, XLogP of 2.44, 5 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-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium is sourced from PubChem (CID 9236777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).