ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate

C10H13N5O2S — CID 138048435

IUPACethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CSc1n[nH]c(C)n1
InChIInChI=1S/C10H13N5O2S/c1-3-17-9(16)8-7(4-11-14-8)5-18-10-12-6(2)13-15-10/h4H,3,5H2,1-2H3,(H,11,14)(H,12,13,15)
InChIKeyHSZDBDHJWWXMSC-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.31
Rot. Bonds5

About ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate

ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate (PubChem CID 138048435) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate
PubChem CID138048435
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Nameethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CSc1n[nH]c(C)n1
InChIInChI=1S/C10H13N5O2S/c1-3-17-9(16)8-7(4-11-14-8)5-18-10-12-6(2)13-15-10/h4H,3,5H2,1-2H3,(H,11,14)(H,12,13,15)
InChIKeyHSZDBDHJWWXMSC-UHFFFAOYSA-N
XLogP1.31
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 740366
ethane;ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 144671830
ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
CID 115904616
ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
CID 115907925
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 45133345
[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 54969387
3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole
CID 63629618
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 28915610
5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 28914831
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
CID 79012034
5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63590097

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate (CID 138048435) is ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CSc1n[nH]c(C)n1.
What is the InChIKey of ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate?
The InChIKey is HSZDBDHJWWXMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-3-17-9(16)8-7(4-11-14-8)5-18-10-12-6(2)13-15-10/h4H,3,5H2,1-2H3,(H,11,14)(H,12,13,15).
What are the key properties of ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 138048435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).