4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione

C16H15ClN4OS — CID 4727335

IUPAC4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1NCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN4OS/c17-14-5-1-13(2-6-14)10-22-15-7-3-12(4-8-15)9-19-21-11-18-20-16(21)23/h1-8,11,19H,9-10H2,(H,20,23)
InChIKeyDTYPNCWFAWGAQD-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.92
Rot. Bonds6

About 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione

4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4727335) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4727335
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1NCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN4OS/c17-14-5-1-13(2-6-14)10-22-15-7-3-12(4-8-15)9-19-21-11-18-20-16(21)23/h1-8,11,19H,9-10H2,(H,20,23)
InChIKeyDTYPNCWFAWGAQD-UHFFFAOYSA-N
XLogP3.92
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727381
4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 175595539
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024
4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727332
4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione
CID 6198702
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6458719
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanamine;hydrochloride
CID 17292549
4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727373
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727876
4-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337639
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727697

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 4727335) is 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1NCc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DTYPNCWFAWGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c17-14-5-1-13(2-6-14)10-22-15-7-3-12(4-8-15)9-19-21-11-18-20-16(21)23/h1-8,11,19H,9-10H2,(H,20,23).
What are the key properties of 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 346.84 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).