[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C16H26N4OS — CID 95907903

IUPAC[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCn1c(C2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C16H26N4OS/c1-15(2)11(16(15,3)4)13(21)20-8-6-10(7-9-20)12-17-18-14(22)19(12)5/h10-11H,6-9H2,1-5H3,(H,18,22)
InChIKeyOPAVVFFFEIDKFK-UHFFFAOYSA-N
MW322.48 g/mol
LogP2.87
Rot. Bonds2

About [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 95907903) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID95907903
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCn1c(C2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C16H26N4OS/c1-15(2)11(16(15,3)4)13(21)20-8-6-10(7-9-20)12-17-18-14(22)19(12)5/h10-11H,6-9H2,1-5H3,(H,18,22)
InChIKeyOPAVVFFFEIDKFK-UHFFFAOYSA-N
XLogP2.87
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 95907903) is [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is Cn1c(C2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n[nH]c1=S.
What is the InChIKey of [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is OPAVVFFFEIDKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-15(2)11(16(15,3)4)13(21)20-8-6-10(7-9-20)12-17-18-14(22)19(12)5/h10-11H,6-9H2,1-5H3,(H,18,22).
What are the key properties of [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 322.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 95907903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).