(5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium

C14H17ClN5S2+ — CID 9171779

IUPAC(5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium
SMILESCc1cc(C)n2c(=S)n(C[NH+](C)Cc3ccc(Cl)s3)nc2n1
InChIInChI=1S/C14H16ClN5S2/c1-9-6-10(2)20-13(16-9)17-19(14(20)21)8-18(3)7-11-4-5-12(15)22-11/h4-6H,7-8H2,1-3H3/p+1
InChIKeyPBDVRAAKUUPPQV-UHFFFAOYSA-O
MW354.91 g/mol
LogP2.26
Rot. Bonds4

About (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium

(5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium (PubChem CID 9171779) has the molecular formula C14H17ClN5S2+ and a molecular weight of 354.91 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium
PubChem CID9171779
Molecular FormulaC14H17ClN5S2+
Molecular Weight354.91 g/mol
Exact Mass354.06
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium
SMILESCc1cc(C)n2c(=S)n(C[NH+](C)Cc3ccc(Cl)s3)nc2n1
InChIInChI=1S/C14H16ClN5S2/c1-9-6-10(2)20-13(16-9)17-19(14(20)21)8-18(3)7-11-4-5-12(15)22-11/h4-6H,7-8H2,1-3H3/p+1
InChIKeyPBDVRAAKUUPPQV-UHFFFAOYSA-O
XLogP2.26
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.91
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium (CID 9171779) is (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium is Cc1cc(C)n2c(=S)n(C[NH+](C)Cc3ccc(Cl)s3)nc2n1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium?
The InChIKey is PBDVRAAKUUPPQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16ClN5S2/c1-9-6-10(2)20-13(16-9)17-19(14(20)21)8-18(3)7-11-4-5-12(15)22-11/h4-6H,7-8H2,1-3H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium?
(5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium has a molecular weight of 354.91 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9171779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).