3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione

C10H10ClN3OS — CID 1133229

IUPAC3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)6-15-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,16)
InChIKeySHNVNBCQCBLEDN-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.71
Rot. Bonds3

About 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 1133229) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID1133229
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)6-15-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,16)
InChIKeySHNVNBCQCBLEDN-UHFFFAOYSA-N
XLogP2.71
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Amino-5-((4-chlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2546244
4-Amino-2,4-dihydro-5-(phenoxymethyl)-3H-1,2,4-triazole-3-thione
CID 821638
5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 764372
4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3163487
4-allyl-5-[3-(2,4-dichlorophenoxy)propyl]-4H-1,2,4-triazole-3-thiol
CID 1614836
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 756974
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3298745
4-Amino-5-((2,4-dichlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3037944
3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2818260
5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CID 3163486
5-[1-(4-chlorophenoxy)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2818267

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 1133229) is 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SHNVNBCQCBLEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)6-15-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,16).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.73 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1133229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).