4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C14H12N4OS — CID 135490168

IUPAC4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H12N4OS/c1-9-16-17-14(20)18(9)15-8-12-11-5-3-2-4-10(11)6-7-13(12)19/h2-8,19H,1H3,(H,17,20)/b15-8+
InChIKeyLYUPTNYKJLOAKU-OVCLIPMQSA-N
MW284.34 g/mol
LogP2.99
Rot. Bonds2

About 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 135490168) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID135490168
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H12N4OS/c1-9-16-17-14(20)18(9)15-8-12-11-5-3-2-4-10(11)6-7-13(12)19/h2-8,19H,1H3,(H,17,20)/b15-8+
InChIKeyLYUPTNYKJLOAKU-OVCLIPMQSA-N
XLogP2.99
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-1-naphthaldehyde thiosemicarbazone
CID 135400403
2-Hydroxy-1-naphthaldehyde N-ethylthiosemicarbazone
CID 135493221
(E)-2-((2-Hydroxynaphthalen-1-yl)methylene)-N,N-dimethylhydrazine-1-carbothioamide
CID 135482104
1-[(4-Methylthiosemicarbazono)methyl]-2-naphthol
CID 135506505
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
CID 135546592
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea
CID 135615739
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
3-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)-2-naphthalenone
CID 860814
(E)-methyl 2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinecarbimidothioate
CID 135412250
1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135445527
[(2-Oxonaphthalen-1-ylidene)methylamino]urea
CID 135606556
1-[(E)-(methylhydrazinylidene)methyl]naphthalen-2-ol
CID 135676008

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 135490168) is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LYUPTNYKJLOAKU-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-9-16-17-14(20)18(9)15-8-12-11-5-3-2-4-10(11)6-7-13(12)19/h2-8,19H,1H3,(H,17,20)/b15-8+.
What are the key properties of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135490168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).