N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide

C12H16ClN5OS — CID 66193274

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
SMILESCNCc1cn(CC(=O)N(C)Cc2ccc(Cl)s2)nn1
InChIInChI=1S/C12H16ClN5OS/c1-14-5-9-6-18(16-15-9)8-12(19)17(2)7-10-3-4-11(13)20-10/h3-4,6,14H,5,7-8H2,1-2H3
InChIKeySNEBXNKYRFWAHE-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.37
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide (PubChem CID 66193274) has the molecular formula C12H16ClN5OS and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
PubChem CID66193274
Molecular FormulaC12H16ClN5OS
Molecular Weight313.81 g/mol
Exact Mass313.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
SMILESCNCc1cn(CC(=O)N(C)Cc2ccc(Cl)s2)nn1
InChIInChI=1S/C12H16ClN5OS/c1-14-5-9-6-18(16-15-9)8-12(19)17(2)7-10-3-4-11(13)20-10/h3-4,6,14H,5,7-8H2,1-2H3
InChIKeySNEBXNKYRFWAHE-UHFFFAOYSA-N
XLogP1.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide (CID 66193274) is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide is CNCc1cn(CC(=O)N(C)Cc2ccc(Cl)s2)nn1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide?
The InChIKey is SNEBXNKYRFWAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5OS/c1-14-5-9-6-18(16-15-9)8-12(19)17(2)7-10-3-4-11(13)20-10/h3-4,6,14H,5,7-8H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide has a molecular weight of 313.81 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 66193274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).