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

C11H22N4S — CID 64627935

IUPACN-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
SMILESCCCC(NC)C(CC)Sc1n[nH]c(C)n1
InChIInChI=1S/C11H22N4S/c1-5-7-9(12-4)10(6-2)16-11-13-8(3)14-15-11/h9-10,12H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyAUFOUDRNQWJOEG-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.37
Rot. Bonds7

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

N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine (PubChem CID 64627935) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine.

Molecular Properties

Compound NameN-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
PubChem CID64627935
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC NameN-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
SMILESCCCC(NC)C(CC)Sc1n[nH]c(C)n1
InChIInChI=1S/C11H22N4S/c1-5-7-9(12-4)10(6-2)16-11-13-8(3)14-15-11/h9-10,12H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyAUFOUDRNQWJOEG-UHFFFAOYSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine?
The IUPAC name of N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine (CID 64627935) is N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine.
What is the SMILES notation for N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine?
The canonical SMILES for N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine is CCCC(NC)C(CC)Sc1n[nH]c(C)n1.
What is the InChIKey of N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine?
The InChIKey is AUFOUDRNQWJOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-7-9(12-4)10(6-2)16-11-13-8(3)14-15-11/h9-10,12H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine?
N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine has a molecular weight of 242.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine is sourced from PubChem (CID 64627935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).