methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H18N4O2S — CID 59763691

IUPACmethyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(N)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C18H18N4O2S/c1-24-16(23)10-25-18-21-20-17(19)22(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H2,19,20)
InChIKeyCNGKUBCPRFRNDC-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.15
Rot. Bonds5

About methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 59763691) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID59763691
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(N)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C18H18N4O2S/c1-24-16(23)10-25-18-21-20-17(19)22(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H2,19,20)
InChIKeyCNGKUBCPRFRNDC-UHFFFAOYSA-N
XLogP3.15
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

Lesinurad
CID 53465279
ethyl {[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}acetate
CID 1260000
Lesinurad Sodium
CID 56928182
methyl {[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}acetate
CID 1249414
Methyl 2-(4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio) acetate
CID 72720796
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylsulfonylacetamide
CID 148004308
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide
CID 162647581
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide
CID 162648307
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide
CID 162649994
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide
CID 162665560
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520
N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 162672648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 59763691) is methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(N)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CNGKUBCPRFRNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-16(23)10-25-18-21-20-17(19)22(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H2,19,20).
What are the key properties of methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 354.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 59763691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).