N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine

C11H20N4S — CID 80600095

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCc1nnc(CNCC2CCCCS2)n1C
InChIInChI=1S/C11H20N4S/c1-9-13-14-11(15(9)2)8-12-7-10-5-3-4-6-16-10/h10,12H,3-8H2,1-2H3
InChIKeyOJQNWXLTXZKEIS-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.50
Rot. Bonds4

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600095) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600095
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCc1nnc(CNCC2CCCCS2)n1C
InChIInChI=1S/C11H20N4S/c1-9-13-14-11(15(9)2)8-12-7-10-5-3-4-6-16-10/h10,12H,3-8H2,1-2H3
InChIKeyOJQNWXLTXZKEIS-UHFFFAOYSA-N
XLogP1.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine (CID 80600095) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine is Cc1nnc(CNCC2CCCCS2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is OJQNWXLTXZKEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-9-13-14-11(15(9)2)8-12-7-10-5-3-4-6-16-10/h10,12H,3-8H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 240.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).