1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide

C12H18N6OS — CID 100774434

IUPAC1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
SMILESCc1nc(SCCNC(=O)c2c(C)nn(C)c2C)n[nH]1
InChIInChI=1S/C12H18N6OS/c1-7-10(8(2)18(4)17-7)11(19)13-5-6-20-12-14-9(3)15-16-12/h5-6H2,1-4H3,(H,13,19)(H,14,15,16)
InChIKeyKKMRCEPHKQALGA-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.99
Rot. Bonds5

About 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide

1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide (PubChem CID 100774434) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
PubChem CID100774434
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
SMILESCc1nc(SCCNC(=O)c2c(C)nn(C)c2C)n[nH]1
InChIInChI=1S/C12H18N6OS/c1-7-10(8(2)18(4)17-7)11(19)13-5-6-20-12-14-9(3)15-16-12/h5-6H2,1-4H3,(H,13,19)(H,14,15,16)
InChIKeyKKMRCEPHKQALGA-UHFFFAOYSA-N
XLogP0.99
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridazine-4-carboxamide
CID 131944118
N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 70756855
5-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1H-indazole-3-carboxamide
CID 56722867
3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 91786646
1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid
CID 55241540
N-(4-amino-4-hydroxyiminobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76952772
N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63297031
N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114309337
3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
CID 62581571
2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide
CID 91791842
5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
CID 72918603

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide (CID 100774434) is 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide is Cc1nc(SCCNC(=O)c2c(C)nn(C)c2C)n[nH]1.
What is the InChIKey of 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is KKMRCEPHKQALGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-7-10(8(2)18(4)17-7)11(19)13-5-6-20-12-14-9(3)15-16-12/h5-6H2,1-4H3,(H,13,19)(H,14,15,16).
What are the key properties of 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide?
1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 100774434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).