[5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione

C14H17N5S — CID 154824370

IUPAC[5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
SMILESCc1ccc(-n2nnc(C(=S)N3CCCC3)c2N)cc1
InChIInChI=1S/C14H17N5S/c1-10-4-6-11(7-5-10)19-13(15)12(16-17-19)14(20)18-8-2-3-9-18/h4-7H,2-3,8-9,15H2,1H3
InChIKeyPCNQZVBJYHDVJX-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.93
Rot. Bonds2

About [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione

[5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione (PubChem CID 154824370) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
PubChem CID154824370
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name[5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
SMILESCc1ccc(-n2nnc(C(=S)N3CCCC3)c2N)cc1
InChIInChI=1S/C14H17N5S/c1-10-4-6-11(7-5-10)19-13(15)12(16-17-19)14(20)18-8-2-3-9-18/h4-7H,2-3,8-9,15H2,1H3
InChIKeyPCNQZVBJYHDVJX-UHFFFAOYSA-N
XLogP1.93
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
CID 154824399
[5-amino-1-(4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 6498260
5-amino-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 17015721
3-(4-methylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)triazol-4-amine
CID 82370682
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
CID 94939028
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287520
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
5-(4-methylphenyl)-3-phenyltriazol-4-amine
CID 82370748
5-amino-1-(4-fluorophenyl)triazole-4-carboxamide
CID 1460729
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione (CID 154824370) is [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione is Cc1ccc(-n2nnc(C(=S)N3CCCC3)c2N)cc1.
What is the InChIKey of [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione?
The InChIKey is PCNQZVBJYHDVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-10-4-6-11(7-5-10)19-13(15)12(16-17-19)14(20)18-8-2-3-9-18/h4-7H,2-3,8-9,15H2,1H3.
What are the key properties of [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione?
[5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione has a molecular weight of 287.39 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 154824370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).