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

C10H9Cl2N3OS — CID 19619420

IUPAC3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(COc2ccc(Cl)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,14,17)
InChIKeyMNVUYPXJZYLHQG-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.36
Rot. Bonds3

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

3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 19619420) has the molecular formula C10H9Cl2N3OS and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID19619420
Molecular FormulaC10H9Cl2N3OS
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(COc2ccc(Cl)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,14,17)
InChIKeyMNVUYPXJZYLHQG-UHFFFAOYSA-N
XLogP3.36
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.36
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

3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 4986676
7-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-4-phenylchromen-2-one
CID 155533132
4-[(Z)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851712
4-[(E)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 19587889
3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 1092713
4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 115390574
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 59820598
3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 59755573
4-(3,4-dichlorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 17372157
3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25028003
3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 972509
4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 829986

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 19619420) is 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(COc2ccc(Cl)c(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MNVUYPXJZYLHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,14,17).
What are the key properties of 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 290.18 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19619420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).