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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Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2232920
2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2545080
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2612925
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
({5-[(3-chloroanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetonitrile
CID 3167409
N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465005
6-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-N-p-tolyl-[1,3,5]triazine-2,4-diamine
CID 751849
N-tert-Butyl-2-[4-(4-dimethylamino-benzylamino)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1017363
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
[3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]amine
CID 3949394
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655587

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).