N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline

C13H18N4S — CID 865477

IUPACN-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
SMILESCCSc1nnc(CNc2ccc(C)cc2)n1C
InChIInChI=1S/C13H18N4S/c1-4-18-13-16-15-12(17(13)3)9-14-11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3
InChIKeyYLAVTXQSFTVGKO-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.85
Rot. Bonds5

About N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline

N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline (PubChem CID 865477) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
PubChem CID865477
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
SMILESCCSc1nnc(CNc2ccc(C)cc2)n1C
InChIInChI=1S/C13H18N4S/c1-4-18-13-16-15-12(17(13)3)9-14-11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3
InChIKeyYLAVTXQSFTVGKO-UHFFFAOYSA-N
XLogP2.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline?
The IUPAC name of N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline (CID 865477) is N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline?
The canonical SMILES for N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline is CCSc1nnc(CNc2ccc(C)cc2)n1C.
What is the InChIKey of N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline?
The InChIKey is YLAVTXQSFTVGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-4-18-13-16-15-12(17(13)3)9-14-11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3.
What are the key properties of N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline?
N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline has a molecular weight of 262.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline is sourced from PubChem (CID 865477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).