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

C12H22N4S — CID 83195582

IUPAC4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine
SMILESCCCNC1CSCC1Cc1ncnn1CC
InChIInChI=1S/C12H22N4S/c1-3-5-13-11-8-17-7-10(11)6-12-14-9-15-16(12)4-2/h9-11,13H,3-8H2,1-2H3
InChIKeyRIVAUHDPGOGKIA-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.57
Rot. Bonds6

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

4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine (PubChem CID 83195582) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine.

Molecular Properties

Compound Name4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine
PubChem CID83195582
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine
SMILESCCCNC1CSCC1Cc1ncnn1CC
InChIInChI=1S/C12H22N4S/c1-3-5-13-11-8-17-7-10(11)6-12-14-9-15-16(12)4-2/h9-11,13H,3-8H2,1-2H3
InChIKeyRIVAUHDPGOGKIA-UHFFFAOYSA-N
XLogP1.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine?
The IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine (CID 83195582) is 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine.
What is the SMILES notation for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine?
The canonical SMILES for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine is CCCNC1CSCC1Cc1ncnn1CC.
What is the InChIKey of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine?
The InChIKey is RIVAUHDPGOGKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-5-13-11-8-17-7-10(11)6-12-14-9-15-16(12)4-2/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine?
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine has a molecular weight of 254.40 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propylthiolan-3-amine is sourced from PubChem (CID 83195582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).