[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C12H15ClN4S — CID 63313638

IUPAC[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN4S/c1-2-17-11(7-14)15-16-12(17)18-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8,14H2,1H3
InChIKeyYKCXAZDJFXWSPD-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.70
Rot. Bonds5

About [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313638) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313638
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN4S/c1-2-17-11(7-14)15-16-12(17)18-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8,14H2,1H3
InChIKeyYKCXAZDJFXWSPD-UHFFFAOYSA-N
XLogP2.70
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101845
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 63313638) is [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cccc(Cl)c1.
What is the InChIKey of [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YKCXAZDJFXWSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c1-2-17-11(7-14)15-16-12(17)18-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8,14H2,1H3.
What are the key properties of [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 282.80 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).