4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C16H22N4OS — CID 110519393

IUPAC4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1cccc(/C=N\n2c(C(C)C)n[nH]c2=S)c1
InChIInChI=1S/C16H22N4OS/c1-4-5-9-21-14-8-6-7-13(10-14)11-17-20-15(12(2)3)18-19-16(20)22/h6-8,10-12H,4-5,9H2,1-3H3,(H,19,22)/b17-11-
InChIKeyVRLLSAAUSAMTTE-BOPFTXTBSA-N
MW318.45 g/mol
LogP4.13
Rot. Bonds7

About 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110519393) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID110519393
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1cccc(/C=N\n2c(C(C)C)n[nH]c2=S)c1
InChIInChI=1S/C16H22N4OS/c1-4-5-9-21-14-8-6-7-13(10-14)11-17-20-15(12(2)3)18-19-16(20)22/h6-8,10-12H,4-5,9H2,1-3H3,(H,19,22)/b17-11-
InChIKeyVRLLSAAUSAMTTE-BOPFTXTBSA-N
XLogP4.13
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340517
3-butyl-4-[(Z)-(3-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538528
4-[(Z)-(2-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710603
4-[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519300
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110340435
4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538442
4-[(3-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 882906
3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866494
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521444
3-benzyl-4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520217
4-[(Z)-(3-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520931

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 110519393) is 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CCCCOc1cccc(/C=N\n2c(C(C)C)n[nH]c2=S)c1.
What is the InChIKey of 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VRLLSAAUSAMTTE-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-4-5-9-21-14-8-6-7-13(10-14)11-17-20-15(12(2)3)18-19-16(20)22/h6-8,10-12H,4-5,9H2,1-3H3,(H,19,22)/b17-11-.
What are the key properties of 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 318.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).