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

C12H22N4S — CID 83196305

IUPACN-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
SMILESCCNC1CSCC1Cc1ncnn1C(C)C
InChIInChI=1S/C12H22N4S/c1-4-13-11-7-17-6-10(11)5-12-14-8-15-16(12)9(2)3/h8-11,13H,4-7H2,1-3H3
InChIKeyXLBAFOIMDCHSFP-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.74
Rot. Bonds5

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

N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine (PubChem CID 83196305) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
PubChem CID83196305
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
SMILESCCNC1CSCC1Cc1ncnn1C(C)C
InChIInChI=1S/C12H22N4S/c1-4-13-11-7-17-6-10(11)5-12-14-8-15-16(12)9(2)3/h8-11,13H,4-7H2,1-3H3
InChIKeyXLBAFOIMDCHSFP-UHFFFAOYSA-N
XLogP1.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The IUPAC name of N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine (CID 83196305) is N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine.
What is the SMILES notation for N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The canonical SMILES for N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine is CCNC1CSCC1Cc1ncnn1C(C)C.
What is the InChIKey of N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The InChIKey is XLBAFOIMDCHSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-4-13-11-7-17-6-10(11)5-12-14-8-15-16(12)9(2)3/h8-11,13H,4-7H2,1-3H3.
What are the key properties of N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine has a molecular weight of 254.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 83196305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).