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

C13H18ClN4S2+ — CID 9171917

IUPAC(5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
SMILESCn1c(C2CC2)nn(C[NH+](C)Cc2ccc(Cl)s2)c1=S
InChIInChI=1S/C13H17ClN4S2/c1-16(7-10-5-6-11(14)20-10)8-18-13(19)17(2)12(15-18)9-3-4-9/h5-6,9H,3-4,7-8H2,1-2H3/p+1
InChIKeyMIVSMFQERUSPAK-UHFFFAOYSA-O
MW329.90 g/mol
LogP2.22
Rot. Bonds5

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

(5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium (PubChem CID 9171917) has the molecular formula C13H18ClN4S2+ and a molecular weight of 329.90 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
PubChem CID9171917
Molecular FormulaC13H18ClN4S2+
Molecular Weight329.90 g/mol
Exact Mass329.07
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
SMILESCn1c(C2CC2)nn(C[NH+](C)Cc2ccc(Cl)s2)c1=S
InChIInChI=1S/C13H17ClN4S2/c1-16(7-10-5-6-11(14)20-10)8-18-13(19)17(2)12(15-18)9-3-4-9/h5-6,9H,3-4,7-8H2,1-2H3/p+1
InChIKeyMIVSMFQERUSPAK-UHFFFAOYSA-O
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium (CID 9171917) is (5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium is Cn1c(C2CC2)nn(C[NH+](C)Cc2ccc(Cl)s2)c1=S.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The InChIKey is MIVSMFQERUSPAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17ClN4S2/c1-16(7-10-5-6-11(14)20-10)8-18-13(19)17(2)12(15-18)9-3-4-9/h5-6,9H,3-4,7-8H2,1-2H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
(5-chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium has a molecular weight of 329.90 g/mol, XLogP of 2.22, 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-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium is sourced from PubChem (CID 9171917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).