ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate

C12H15N5O3S — CID 959503

IUPACethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)Sc2ncn[nH]2)c1C
InChIInChI=1S/C12H15N5O3S/c1-4-20-10(18)8-6(2)9(15-7(8)3)16-12(19)21-11-13-5-14-17-11/h5,15H,4H2,1-3H3,(H,16,19)(H,13,14,17)
InChIKeyHOKHBDXZSGYWMZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.25
Rot. Bonds4

About ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate (PubChem CID 959503) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate
PubChem CID959503
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Nameethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)Sc2ncn[nH]2)c1C
InChIInChI=1S/C12H15N5O3S/c1-4-20-10(18)8-6(2)9(15-7(8)3)16-12(19)21-11-13-5-14-17-11/h5,15H,4H2,1-3H3,(H,16,19)(H,13,14,17)
InChIKeyHOKHBDXZSGYWMZ-UHFFFAOYSA-N
XLogP2.25
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 959507
ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
CID 42989765
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170890916
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2959425
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
CID 63033589
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 71608134

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate (CID 959503) is ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(NC(=O)Sc2ncn[nH]2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate?
The InChIKey is HOKHBDXZSGYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-4-20-10(18)8-6(2)9(15-7(8)3)16-12(19)21-11-13-5-14-17-11/h5,15H,4H2,1-3H3,(H,16,19)(H,13,14,17).
What are the key properties of ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylcarbonylamino)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 959503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).