2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine

C12H17N5S2 — CID 2145073

IUPAC2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
SMILESCCCCSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C12H17N5S2/c1-3-4-8-18-12-16-15-10(17(12)2)9-19-11-13-6-5-7-14-11/h5-7H,3-4,8-9H2,1-2H3
InChIKeyVRKNQQMJVZUVDL-UHFFFAOYSA-N
MW295.44 g/mol
LogP2.79
Rot. Bonds7

About 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine

2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine (PubChem CID 2145073) has the molecular formula C12H17N5S2 and a molecular weight of 295.44 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
PubChem CID2145073
Molecular FormulaC12H17N5S2
Molecular Weight295.44 g/mol
Exact Mass295.09
IUPAC Name2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
SMILESCCCCSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C12H17N5S2/c1-3-4-8-18-12-16-15-10(17(12)2)9-19-11-13-6-5-7-14-11/h5-7H,3-4,8-9H2,1-2H3
InChIKeyVRKNQQMJVZUVDL-UHFFFAOYSA-N
XLogP2.79
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145071
2-[(4-Methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145072
1-[4-Cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propan-2-one
CID 652604
2-[[4-Methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1429070
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1429068
2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1429102
2-[4-Methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 649717
2-[[4-Ethyl-5-[(2-pyrimidinylthio)methyl]-4H-1,2,4-triazol-3-yl]thio]-1-(1-piperidinyl)ethanone
CID 1429079
1-(Azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1429106
1-(3-((4-methyl-4H-1,2,4-triazol-3-yl)thio)propyl)-3-(pyrimidin-2-yl)urea
CID 6852101
4-Ethylsulfanyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
CID 12916132
2-[(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145070

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine (CID 2145073) is 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine is CCCCSc1nnc(CSc2ncccn2)n1C.
What is the InChIKey of 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine?
The InChIKey is VRKNQQMJVZUVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S2/c1-3-4-8-18-12-16-15-10(17(12)2)9-19-11-13-6-5-7-14-11/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine?
2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine has a molecular weight of 295.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 2145073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).