2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine

C16H22N4S — CID 64628649

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCNC1c2ccccc2CCC1Sc1nnc(C)n1C
InChIInChI=1S/C16H22N4S/c1-4-17-15-13-8-6-5-7-12(13)9-10-14(15)21-16-19-18-11(2)20(16)3/h5-8,14-15,17H,4,9-10H2,1-3H3
InChIKeyIOTOTNYZAMVXHG-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.88
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 64628649) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID64628649
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCNC1c2ccccc2CCC1Sc1nnc(C)n1C
InChIInChI=1S/C16H22N4S/c1-4-17-15-13-8-6-5-7-12(13)9-10-14(15)21-16-19-18-11(2)20(16)3/h5-8,14-15,17H,4,9-10H2,1-3H3
InChIKeyIOTOTNYZAMVXHG-UHFFFAOYSA-N
XLogP2.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine with MolForge

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64628444
N-ethyl-2-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64626278
N-ethyl-2-(1,3-oxazol-2-ylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 106927305
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64650692
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64650430
3-[[1-(ethylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl]butan-1-ol
CID 66136675
N-ethyl-2-(4-methylphenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine
CID 64619862
N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-2,3-dihydro-1H-inden-1-amine
CID 64627978
N-ethyl-2-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64656023
N-ethyl-2-ethylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64646782
N-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 103004433
3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol
CID 66128577

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 64628649) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine is CCNC1c2ccccc2CCC1Sc1nnc(C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is IOTOTNYZAMVXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-4-17-15-13-8-6-5-7-12(13)9-10-14(15)21-16-19-18-11(2)20(16)3/h5-8,14-15,17H,4,9-10H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 302.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 64628649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).