1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol

C15H21Cl2N3OS — CID 143577895

IUPAC1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol
SMILESCCn1[nH]cnc1=S.CO.Clc1ccccc1CC1(Cl)CC1
InChIInChI=1S/C10H10Cl2.C4H7N3S.CH4O/c11-9-4-2-1-3-8(9)7-10(12)5-6-10;1-2-7-4(8)5-3-6-7;1-2/h1-4H,5-7H2;3H,2H2,1H3,(H,5,6,8);2H,1H3
InChIKeyINIUMWUTWUBFFY-UHFFFAOYSA-N
MW362.33 g/mol
LogP4.22
Rot. Bonds3

About 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol

1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol (PubChem CID 143577895) has the molecular formula C15H21Cl2N3OS and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol.

Molecular Properties

Compound Name1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol
PubChem CID143577895
Molecular FormulaC15H21Cl2N3OS
Molecular Weight362.33 g/mol
Exact Mass361.08
IUPAC Name1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol
SMILESCCn1[nH]cnc1=S.CO.Clc1ccccc1CC1(Cl)CC1
InChIInChI=1S/C10H10Cl2.C4H7N3S.CH4O/c11-9-4-2-1-3-8(9)7-10(12)5-6-10;1-2-7-4(8)5-3-6-7;1-2/h1-4H,5-7H2;3H,2H2,1H3,(H,5,6,8);2H,1H3
InChIKeyINIUMWUTWUBFFY-UHFFFAOYSA-N
XLogP4.22
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline
CID 87072831
1-[(2-chlorophenyl)methyl]cyclopropan-1-amine
CID 23106132
[1-[(2-chlorophenyl)methyl]cyclopropyl]methanol
CID 66024776
1-[1-[(2-chlorophenyl)methyl]cyclopropyl]-N-methylmethanamine
CID 66024865
2-[(2-chlorophenyl)methyl]-2-methylazepane
CID 79119375
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;methane
CID 158943651
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 11549444
1-[(2-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797945
1-chloro-2-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66035565
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
4-[(2-chlorophenyl)methyl]-1-methylazepan-4-ol
CID 65075284
2-[2-[(2-chlorophenyl)methyl]-5-methyl-2-adamantyl]acetic acid
CID 59336854

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol?
The IUPAC name of 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol (CID 143577895) is 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol.
What is the SMILES notation for 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol?
The canonical SMILES for 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol is CCn1[nH]cnc1=S.CO.Clc1ccccc1CC1(Cl)CC1.
What is the InChIKey of 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol?
The InChIKey is INIUMWUTWUBFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2.C4H7N3S.CH4O/c11-9-4-2-1-3-8(9)7-10(12)5-6-10;1-2-7-4(8)5-3-6-7;1-2/h1-4H,5-7H2;3H,2H2,1H3,(H,5,6,8);2H,1H3.
What are the key properties of 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol?
1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol has a molecular weight of 362.33 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol is sourced from PubChem (CID 143577895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).