1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide

C14H12N4S — CID 55153724

IUPAC1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2cccc3ccccc23)n1
InChIInChI=1S/C14H12N4S/c15-13(19)14-16-9-18(17-14)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H2,15,19)
InChIKeyHJKMTJQYOIIWTQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.11
Rot. Bonds3

About 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide

1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide (PubChem CID 55153724) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
PubChem CID55153724
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2cccc3ccccc23)n1
InChIInChI=1S/C14H12N4S/c15-13(19)14-16-9-18(17-14)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H2,15,19)
InChIKeyHJKMTJQYOIIWTQ-UHFFFAOYSA-N
XLogP2.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide (CID 55153724) is 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(Cc2cccc3ccccc23)n1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is HJKMTJQYOIIWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-13(19)14-16-9-18(17-14)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H2,15,19).
What are the key properties of 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide?
1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 268.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 55153724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).