3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C14H11FN4S2 — CID 110521048

IUPAC3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cccs2)cc1
InChIInChI=1S/C14H11FN4S2/c15-11-5-3-10(4-6-11)8-13-17-18-14(20)19(13)16-9-12-2-1-7-21-12/h1-7,9H,8H2,(H,18,20)/b16-9-
InChIKeyMTVWGPKHTGFQTN-SXGWCWSVSA-N
MW318.40 g/mol
LogP3.61
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110521048) has the molecular formula C14H11FN4S2 and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110521048
Molecular FormulaC14H11FN4S2
Molecular Weight318.40 g/mol
Exact Mass318.04
IUPAC Name3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cccs2)cc1
InChIInChI=1S/C14H11FN4S2/c15-11-5-3-10(4-6-11)8-13-17-18-14(20)19(13)16-9-12-2-1-7-21-12/h1-7,9H,8H2,(H,18,20)/b16-9-
InChIKeyMTVWGPKHTGFQTN-SXGWCWSVSA-N
XLogP3.61
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135812172
3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 166182844
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-[(4-fluorophenyl)methyl]-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 9181289
3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465393
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135838484
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8984191
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863706
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 110521048) is 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cccs2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MTVWGPKHTGFQTN-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H11FN4S2/c15-11-5-3-10(4-6-11)8-13-17-18-14(20)19(13)16-9-12-2-1-7-21-12/h1-7,9H,8H2,(H,18,20)/b16-9-.
What are the key properties of 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 318.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).