2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C14H20N4S2 — CID 97245549

IUPAC2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1nnc(SCc2nccs2)n1[C@H]1CCC[C@H](C)C1
InChIInChI=1S/C14H20N4S2/c1-10-4-3-5-12(8-10)18-11(2)16-17-14(18)20-9-13-15-6-7-19-13/h6-7,10,12H,3-5,8-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyBFMXPDQAOFJSQE-JQWIXIFHSA-N
MW308.48 g/mol
LogP4.09
Rot. Bonds4

About 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 97245549) has the molecular formula C14H20N4S2 and a molecular weight of 308.48 g/mol. Its IUPAC name is 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID97245549
Molecular FormulaC14H20N4S2
Molecular Weight308.48 g/mol
Exact Mass308.11
IUPAC Name2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1nnc(SCc2nccs2)n1[C@H]1CCC[C@H](C)C1
InChIInChI=1S/C14H20N4S2/c1-10-4-3-5-12(8-10)18-11(2)16-17-14(18)20-9-13-15-6-7-19-13/h6-7,10,12H,3-5,8-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyBFMXPDQAOFJSQE-JQWIXIFHSA-N
XLogP4.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 97245549) is 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cc1nnc(SCc2nccs2)n1[C@H]1CCC[C@H](C)C1.
What is the InChIKey of 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is BFMXPDQAOFJSQE-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H20N4S2/c1-10-4-3-5-12(8-10)18-11(2)16-17-14(18)20-9-13-15-6-7-19-13/h6-7,10,12H,3-5,8-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 308.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 97245549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).