N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine

C12H17N5S — CID 112585020

IUPACN-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine
SMILESCCC(NC)c1ccc(Sc2nncn2C)cn1
InChIInChI=1S/C12H17N5S/c1-4-10(13-2)11-6-5-9(7-14-11)18-12-16-15-8-17(12)3/h5-8,10,13H,4H2,1-3H3
InChIKeyCNEHBZVKOVJJBM-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.03
Rot. Bonds5

About N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine

N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine (PubChem CID 112585020) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine
PubChem CID112585020
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC NameN-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine
SMILESCCC(NC)c1ccc(Sc2nncn2C)cn1
InChIInChI=1S/C12H17N5S/c1-4-10(13-2)11-6-5-9(7-14-11)18-12-16-15-8-17(12)3/h5-8,10,13H,4H2,1-3H3
InChIKeyCNEHBZVKOVJJBM-UHFFFAOYSA-N
XLogP2.03
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine?
The IUPAC name of N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine (CID 112585020) is N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine?
The canonical SMILES for N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine is CCC(NC)c1ccc(Sc2nncn2C)cn1.
What is the InChIKey of N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine?
The InChIKey is CNEHBZVKOVJJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-4-10(13-2)11-6-5-9(7-14-11)18-12-16-15-8-17(12)3/h5-8,10,13H,4H2,1-3H3.
What are the key properties of N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine?
N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine has a molecular weight of 263.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 112585020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).