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

C11H22N4S — CID 63515508

IUPACN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine
SMILESCCC(CC)NCCSc1nnc(C)n1C
InChIInChI=1S/C11H22N4S/c1-5-10(6-2)12-7-8-16-11-14-13-9(3)15(11)4/h10,12H,5-8H2,1-4H3
InChIKeySWXKPOUAWJDNPH-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.99
Rot. Bonds7

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

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine (PubChem CID 63515508) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine
PubChem CID63515508
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine
SMILESCCC(CC)NCCSc1nnc(C)n1C
InChIInChI=1S/C11H22N4S/c1-5-10(6-2)12-7-8-16-11-14-13-9(3)15(11)4/h10,12H,5-8H2,1-4H3
InChIKeySWXKPOUAWJDNPH-UHFFFAOYSA-N
XLogP1.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.99
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]pentan-3-amine?
The IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine (CID 63515508) is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine is CCC(CC)NCCSc1nnc(C)n1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine?
The InChIKey is SWXKPOUAWJDNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-10(6-2)12-7-8-16-11-14-13-9(3)15(11)4/h10,12H,5-8H2,1-4H3.
What are the key properties of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine?
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine has a molecular weight of 242.39 g/mol, XLogP of 1.99, 7 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]pentan-3-amine is sourced from PubChem (CID 63515508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).