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

C12H14Cl2N4S — CID 107306664

IUPAC[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N4S/c1-2-18-10(6-15)16-17-12(18)19-7-8-4-3-5-9(13)11(8)14/h3-5H,2,6-7,15H2,1H3
InChIKeyQDBLFJBIGYHCRX-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.36
Rot. Bonds5

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

[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 107306664) has the molecular formula C12H14Cl2N4S and a molecular weight of 317.25 g/mol. Its IUPAC name is [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID107306664
Molecular FormulaC12H14Cl2N4S
Molecular Weight317.25 g/mol
Exact Mass316.03
IUPAC Name[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N4S/c1-2-18-10(6-15)16-17-12(18)19-7-8-4-3-5-9(13)11(8)14/h3-5H,2,6-7,15H2,1H3
InChIKeyQDBLFJBIGYHCRX-UHFFFAOYSA-N
XLogP3.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 116519566
[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63745128
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 107349621
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013353
[4-ethyl-5-(1,2-oxazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313232
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629

Frequently Asked Questions

What is the IUPAC name of [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 107306664) is [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cccc(Cl)c1Cl.
What is the InChIKey of [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QDBLFJBIGYHCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4S/c1-2-18-10(6-15)16-17-12(18)19-7-8-4-3-5-9(13)11(8)14/h3-5H,2,6-7,15H2,1H3.
What are the key properties of [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 317.25 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 107306664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).