N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine

C15H29N5S — CID 71928257

IUPACN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)C1CCN(CCCSC)C1
InChIInChI=1S/C15H29N5S/c1-5-20-13(2)16-17-15(20)12-18(3)14-7-9-19(11-14)8-6-10-21-4/h14H,5-12H2,1-4H3
InChIKeyQXSABASCAJNKKU-UHFFFAOYSA-N
MW311.50 g/mol
LogP1.87
Rot. Bonds8

About N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine

N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine (PubChem CID 71928257) has the molecular formula C15H29N5S and a molecular weight of 311.50 g/mol. Its IUPAC name is N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine
PubChem CID71928257
Molecular FormulaC15H29N5S
Molecular Weight311.50 g/mol
Exact Mass311.21
IUPAC NameN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)C1CCN(CCCSC)C1
InChIInChI=1S/C15H29N5S/c1-5-20-13(2)16-17-15(20)12-18(3)14-7-9-19(11-14)8-6-10-21-4/h14H,5-12H2,1-4H3
InChIKeyQXSABASCAJNKKU-UHFFFAOYSA-N
XLogP1.87
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine?
The IUPAC name of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine (CID 71928257) is N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine is CCn1c(C)nnc1CN(C)C1CCN(CCCSC)C1.
What is the InChIKey of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine?
The InChIKey is QXSABASCAJNKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S/c1-5-20-13(2)16-17-15(20)12-18(3)14-7-9-19(11-14)8-6-10-21-4/h14H,5-12H2,1-4H3.
What are the key properties of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine?
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine has a molecular weight of 311.50 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine is sourced from PubChem (CID 71928257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).