(3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C12H17N5OS — CID 102797886

IUPAC(3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCOc1ccsc1-c1nc(N2CCN[C@@H](C)C2)n[nH]1
InChIInChI=1S/C12H17N5OS/c1-8-7-17(5-4-13-8)12-14-11(15-16-12)10-9(18-2)3-6-19-10/h3,6,8,13H,4-5,7H2,1-2H3,(H,14,15,16)/t8-/m0/s1
InChIKeyISMDVNBPYNCCLY-QMMMGPOBSA-N
MW279.37 g/mol
LogP1.34
Rot. Bonds3

About (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

(3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797886) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797886
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name(3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCOc1ccsc1-c1nc(N2CCN[C@@H](C)C2)n[nH]1
InChIInChI=1S/C12H17N5OS/c1-8-7-17(5-4-13-8)12-14-11(15-16-12)10-9(18-2)3-6-19-10/h3,6,8,13H,4-5,7H2,1-2H3,(H,14,15,16)/t8-/m0/s1
InChIKeyISMDVNBPYNCCLY-QMMMGPOBSA-N
XLogP1.34
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine with MolForge

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Related Compounds

1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794186
3-methyl-1-(5-thieno[3,2-b]thiophen-5-yl-1H-1,2,4-triazol-3-yl)piperazine
CID 102798513
(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797945
1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
3,5-dimethyl-1-[5-(3-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797254
4-[3-(3-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiadiazole
CID 102798259
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798290
3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797886) is (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is COc1ccsc1-c1nc(N2CCN[C@@H](C)C2)n[nH]1.
What is the InChIKey of (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is ISMDVNBPYNCCLY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8-7-17(5-4-13-8)12-14-11(15-16-12)10-9(18-2)3-6-19-10/h3,6,8,13H,4-5,7H2,1-2H3,(H,14,15,16)/t8-/m0/s1.
What are the key properties of (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 279.37 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).