3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine

C13H12N4S — CID 3520280

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1cccc2ccccc12
InChIInChI=1S/C13H12N4S/c14-17-9-15-16-13(17)18-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8,14H2
InChIKeyDLNPJNICFRQKMD-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.44
Rot. Bonds3

About 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine

3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 3520280) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID3520280
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1cccc2ccccc12
InChIInChI=1S/C13H12N4S/c14-17-9-15-16-13(17)18-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8,14H2
InChIKeyDLNPJNICFRQKMD-UHFFFAOYSA-N
XLogP2.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 23660778
2-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63581836
3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine
CID 7746504
3-(2-phenylethylsulfanyl)-1,2,4-triazol-4-amine
CID 7730055
3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 130979384
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352430
3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 17298621
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine (CID 3520280) is 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine is Nn1cnnc1SCc1cccc2ccccc12.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is DLNPJNICFRQKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-17-9-15-16-13(17)18-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8,14H2.
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine?
3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 256.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 3520280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).