2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

C14H16ClN5S2 — CID 9171780

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1cc(C)n2c(=S)n(CN(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
InChIKeyPBDVRAAKUUPPQV-UHFFFAOYSA-N
MW353.90 g/mol
LogP3.68
Rot. Bonds4

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (PubChem CID 9171780) has the molecular formula C14H16ClN5S2 and a molecular weight of 353.90 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
PubChem CID9171780
Molecular FormulaC14H16ClN5S2
Molecular Weight353.90 g/mol
Exact Mass353.05
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1cc(C)n2c(=S)n(CN(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
InChIKeyPBDVRAAKUUPPQV-UHFFFAOYSA-N
XLogP3.68
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (CID 9171780) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is Cc1cc(C)n2c(=S)n(CN(C)Cc3ccc(Cl)s3)nc2n1.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The InChIKey is PBDVRAAKUUPPQV-UHFFFAOYSA-N. 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.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione has a molecular weight of 353.90 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is sourced from PubChem (CID 9171780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).