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

C11H22N4S — CID 104604697

IUPACN-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
SMILESCCNC(CSc1ncnn1C)C(C)CC
InChIInChI=1S/C11H22N4S/c1-5-9(3)10(12-6-2)7-16-11-13-8-14-15(11)4/h8-10,12H,5-7H2,1-4H3
InChIKeyMODUXLHWXADGMQ-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.93
Rot. Bonds7

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

N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine (PubChem CID 104604697) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
PubChem CID104604697
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC NameN-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
SMILESCCNC(CSc1ncnn1C)C(C)CC
InChIInChI=1S/C11H22N4S/c1-5-9(3)10(12-6-2)7-16-11-13-8-14-15(11)4/h8-10,12H,5-7H2,1-4H3
InChIKeyMODUXLHWXADGMQ-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine?
The IUPAC name of N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine (CID 104604697) is N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine?
The canonical SMILES for N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine is CCNC(CSc1ncnn1C)C(C)CC.
What is the InChIKey of N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine?
The InChIKey is MODUXLHWXADGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-9(3)10(12-6-2)7-16-11-13-8-14-15(11)4/h8-10,12H,5-7H2,1-4H3.
What are the key properties of N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine?
N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine has a molecular weight of 242.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine is sourced from PubChem (CID 104604697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).