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

C16H22N4S — CID 104604729

IUPACN-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCNC1c2ccccc2C(C)CC1Sc1ncnn1C
InChIInChI=1S/C16H22N4S/c1-4-17-15-13-8-6-5-7-12(13)11(2)9-14(15)21-16-18-10-19-20(16)3/h5-8,10-11,14-15,17H,4,9H2,1-3H3
InChIKeyJJCJFMLPXXSWAI-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.13
Rot. Bonds4

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

N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 104604729) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID104604729
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCNC1c2ccccc2C(C)CC1Sc1ncnn1C
InChIInChI=1S/C16H22N4S/c1-4-17-15-13-8-6-5-7-12(13)11(2)9-14(15)21-16-18-10-19-20(16)3/h5-8,10-11,14-15,17H,4,9H2,1-3H3
InChIKeyJJCJFMLPXXSWAI-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 104604729) is N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine is CCNC1c2ccccc2C(C)CC1Sc1ncnn1C.
What is the InChIKey of N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is JJCJFMLPXXSWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-4-17-15-13-8-6-5-7-12(13)11(2)9-14(15)21-16-18-10-19-20(16)3/h5-8,10-11,14-15,17H,4,9H2,1-3H3.
What are the key properties of N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 302.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 104604729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).