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

C13H26N4S — CID 63515827

IUPACN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSc1nnc(C)n1C
InChIInChI=1S/C13H26N4S/c1-5-6-7-8-11(2)14-9-10-18-13-16-15-12(3)17(13)4/h11,14H,5-10H2,1-4H3
InChIKeyWVILBPCKIHRGCO-UHFFFAOYSA-N
MW270.45 g/mol
LogP2.77
Rot. Bonds9

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

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine (PubChem CID 63515827) has the molecular formula C13H26N4S and a molecular weight of 270.45 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
PubChem CID63515827
Molecular FormulaC13H26N4S
Molecular Weight270.45 g/mol
Exact Mass270.19
IUPAC NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSc1nnc(C)n1C
InChIInChI=1S/C13H26N4S/c1-5-6-7-8-11(2)14-9-10-18-13-16-15-12(3)17(13)4/h11,14H,5-10H2,1-4H3
InChIKeyWVILBPCKIHRGCO-UHFFFAOYSA-N
XLogP2.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 52.77
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine?
The IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine (CID 63515827) is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine is CCCCCC(C)NCCSc1nnc(C)n1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine?
The InChIKey is WVILBPCKIHRGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S/c1-5-6-7-8-11(2)14-9-10-18-13-16-15-12(3)17(13)4/h11,14H,5-10H2,1-4H3.
What are the key properties of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine?
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine has a molecular weight of 270.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine is sourced from PubChem (CID 63515827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).