3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine

C16H18N4S — CID 7746504

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine
SMILESCC(C)c1nnc(SCc2cccc3ccccc23)n1N
InChIInChI=1S/C16H18N4S/c1-11(2)15-18-19-16(20(15)17)21-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10,17H2,1-2H3
InChIKeyNDXOLMOBLGNRHW-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.56
Rot. Bonds4

About 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine

3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine (PubChem CID 7746504) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine
PubChem CID7746504
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine
SMILESCC(C)c1nnc(SCc2cccc3ccccc23)n1N
InChIInChI=1S/C16H18N4S/c1-11(2)15-18-19-16(20(15)17)21-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10,17H2,1-2H3
InChIKeyNDXOLMOBLGNRHW-UHFFFAOYSA-N
XLogP3.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 17298621
3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 3520280
[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252513
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
3-(difluoromethyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91685676
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 19632308
N,N-dimethyl-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 56795371
3-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19636912
3-[1-(4-methoxyphenoxy)ethyl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17266496
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19638284

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine (CID 7746504) is 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine is CC(C)c1nnc(SCc2cccc3ccccc23)n1N.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine?
The InChIKey is NDXOLMOBLGNRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11(2)15-18-19-16(20(15)17)21-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10,17H2,1-2H3.
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine?
3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine has a molecular weight of 298.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 7746504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).