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

C12H24N4S — CID 55092580

IUPACN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSc1nncn1C
InChIInChI=1S/C12H24N4S/c1-4-5-6-7-11(2)13-8-9-17-12-15-14-10-16(12)3/h10-11,13H,4-9H2,1-3H3
InChIKeyRQCISJHOCFOTJN-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.47
Rot. Bonds9

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

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine (PubChem CID 55092580) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
PubChem CID55092580
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSc1nncn1C
InChIInChI=1S/C12H24N4S/c1-4-5-6-7-11(2)13-8-9-17-12-15-14-10-16(12)3/h10-11,13H,4-9H2,1-3H3
InChIKeyRQCISJHOCFOTJN-UHFFFAOYSA-N
XLogP2.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine?
The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine (CID 55092580) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine?
The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine is CCCCCC(C)NCCSc1nncn1C.
What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine?
The InChIKey is RQCISJHOCFOTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-4-5-6-7-11(2)13-8-9-17-12-15-14-10-16(12)3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine?
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine has a molecular weight of 256.42 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine is sourced from PubChem (CID 55092580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).