3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C17H14ClN7OS — CID 15275541

IUPAC3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3nnn(-c4ccc(Cl)cc4)c3N)n[nH]c2=S)cc1
InChIInChI=1S/C17H14ClN7OS/c1-26-13-8-6-11(7-9-13)24-16(21-22-17(24)27)14-15(19)25(23-20-14)12-4-2-10(18)3-5-12/h2-9H,19H2,1H3,(H,22,27)
InChIKeyTZPYHPCQKMZYPU-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.42
Rot. Bonds4

About 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 15275541) has the molecular formula C17H14ClN7OS and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID15275541
Molecular FormulaC17H14ClN7OS
Molecular Weight399.87 g/mol
Exact Mass399.07
IUPAC Name3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3nnn(-c4ccc(Cl)cc4)c3N)n[nH]c2=S)cc1
InChIInChI=1S/C17H14ClN7OS/c1-26-13-8-6-11(7-9-13)24-16(21-22-17(24)27)14-15(19)25(23-20-14)12-4-2-10(18)3-5-12/h2-9H,19H2,1H3,(H,22,27)
InChIKeyTZPYHPCQKMZYPU-UHFFFAOYSA-N
XLogP3.42
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 2038222
3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 40684637
3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 40684636
5-(4-ethylphenyl)-3-(4-methoxyphenyl)triazol-4-amine
CID 82370104
3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 16742301
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-(4-methoxyphenyl)-5-pyridin-3-yltriazol-4-amine
CID 82370111
5-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-amine
CID 15998416
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 12877026
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 15275541) is 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3nnn(-c4ccc(Cl)cc4)c3N)n[nH]c2=S)cc1.
What is the InChIKey of 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TZPYHPCQKMZYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7OS/c1-26-13-8-6-11(7-9-13)24-16(21-22-17(24)27)14-15(19)25(23-20-14)12-4-2-10(18)3-5-12/h2-9H,19H2,1H3,(H,22,27).
What are the key properties of 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 399.87 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 15275541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).