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

C9H10N4O3S — CID 43213432

IUPACmethyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1n[nH]c(N)n1
InChIInChI=1S/C9H10N4O3S/c1-15-7(14)5-2-3-16-6(5)4-17-9-11-8(10)12-13-9/h2-3H,4H2,1H3,(H3,10,11,12,13)
InChIKeyDQCMCOYPQJWXOW-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.06
Rot. Bonds4

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

methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 43213432) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID43213432
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Namemethyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1n[nH]c(N)n1
InChIInChI=1S/C9H10N4O3S/c1-15-7(14)5-2-3-16-6(5)4-17-9-11-8(10)12-13-9/h2-3H,4H2,1H3,(H3,10,11,12,13)
InChIKeyDQCMCOYPQJWXOW-UHFFFAOYSA-N
XLogP1.06
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 18145318
methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 69457914
methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate
CID 43302927
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60713045
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352580
methyl 2-(1-aminopropan-2-ylsulfanylmethyl)furan-3-carboxylate
CID 66217884
methyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 31065720
(3-methoxycarbonylfuran-2-yl)methylazanium
CID 7022982
3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid
CID 43093018
methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620958
3-[(5-methylfuran-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43251183
methyl 2-propylfuran-3-carboxylate
CID 15686850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate (CID 43213432) is methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1n[nH]c(N)n1.
What is the InChIKey of methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is DQCMCOYPQJWXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-15-7(14)5-2-3-16-6(5)4-17-9-11-8(10)12-13-9/h2-3H,4H2,1H3,(H3,10,11,12,13).
What are the key properties of methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 254.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 43213432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).