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

C11H22N4S — CID 62576411

IUPAC4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine
SMILESCC(C)CCCNCCSc1nncn1C
InChIInChI=1S/C11H22N4S/c1-10(2)5-4-6-12-7-8-16-11-14-13-9-15(11)3/h9-10,12H,4-8H2,1-3H3
InChIKeyWOOWSTMAKLNYEX-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.93
Rot. Bonds8

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

4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine (PubChem CID 62576411) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine
PubChem CID62576411
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine
SMILESCC(C)CCCNCCSc1nncn1C
InChIInChI=1S/C11H22N4S/c1-10(2)5-4-6-12-7-8-16-11-14-13-9-15(11)3/h9-10,12H,4-8H2,1-3H3
InChIKeyWOOWSTMAKLNYEX-UHFFFAOYSA-N
XLogP1.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.93
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 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine?
The IUPAC name of 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine (CID 62576411) is 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine.
What is the SMILES notation for 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine?
The canonical SMILES for 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine is CC(C)CCCNCCSc1nncn1C.
What is the InChIKey of 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine?
The InChIKey is WOOWSTMAKLNYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-10(2)5-4-6-12-7-8-16-11-14-13-9-15(11)3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine?
4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine has a molecular weight of 242.39 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine is sourced from PubChem (CID 62576411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).