4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline

C18H18Cl2N4S — CID 1082168

IUPAC4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N4S/c1-2-24-17(11-21-16-9-7-15(20)8-10-16)22-23-18(24)25-12-13-3-5-14(19)6-4-13/h3-10,21H,2,11-12H2,1H3
InChIKeyBKDOYQAYQBPWCW-UHFFFAOYSA-N
MW393.34 g/mol
LogP5.51
Rot. Bonds7

About 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline

4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 1082168) has the molecular formula C18H18Cl2N4S and a molecular weight of 393.34 g/mol. Its IUPAC name is 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID1082168
Molecular FormulaC18H18Cl2N4S
Molecular Weight393.34 g/mol
Exact Mass392.06
IUPAC Name4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N4S/c1-2-24-17(11-21-16-9-7-15(20)8-10-16)22-23-18(24)25-12-13-3-5-14(19)6-4-13/h3-10,21H,2,11-12H2,1H3
InChIKeyBKDOYQAYQBPWCW-UHFFFAOYSA-N
XLogP5.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline with MolForge

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Related Compounds

4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 1156393
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 1483476
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
CID 70682122
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 3327916
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 3779445
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 126356402
4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337447
2-[[5-[(3-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865523
N-[(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
CID 1012320
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline (CID 1082168) is 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline is CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is BKDOYQAYQBPWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4S/c1-2-24-17(11-21-16-9-7-15(20)8-10-16)22-23-18(24)25-12-13-3-5-14(19)6-4-13/h3-10,21H,2,11-12H2,1H3.
What are the key properties of 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 393.34 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 1082168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).