4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C12H21N5O2S2 — CID 18283694

IUPAC4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(S(C)(=O)=O)CC2)c(=S)n1C1CC1
InChIInChI=1S/C12H21N5O2S2/c1-10-13-16(12(20)17(10)11-3-4-11)9-14-5-7-15(8-6-14)21(2,18)19/h11H,3-9H2,1-2H3
InChIKeyOGVAXQWNVMWDGC-UHFFFAOYSA-N
MW331.47 g/mol
LogP0.59
Rot. Bonds4

About 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 18283694) has the molecular formula C12H21N5O2S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID18283694
Molecular FormulaC12H21N5O2S2
Molecular Weight331.47 g/mol
Exact Mass331.11
IUPAC Name4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(S(C)(=O)=O)CC2)c(=S)n1C1CC1
InChIInChI=1S/C12H21N5O2S2/c1-10-13-16(12(20)17(10)11-3-4-11)9-14-5-7-15(8-6-14)21(2,18)19/h11H,3-9H2,1-2H3
InChIKeyOGVAXQWNVMWDGC-UHFFFAOYSA-N
XLogP0.59
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 18283694) is 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(S(C)(=O)=O)CC2)c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is OGVAXQWNVMWDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-10-13-16(12(20)17(10)11-3-4-11)9-14-5-7-15(8-6-14)21(2,18)19/h11H,3-9H2,1-2H3.
What are the key properties of 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 331.47 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 18283694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).