N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione

C16H26N4S — CID 173445165

IUPACN-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCCCNCCCC.S=c1nc(-c2ccccc2)[nH][nH]1
InChIInChI=1S/C8H7N3S.C8H19N/c12-8-9-7(10-11-8)6-4-2-1-3-5-6;1-3-5-7-9-8-6-4-2/h1-5H,(H2,9,10,11,12);9H,3-8H2,1-2H3
InChIKeyKHVBEHMKGWNIST-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.31
Rot. Bonds7

About N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione

N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 173445165) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound NameN-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID173445165
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC NameN-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCCCNCCCC.S=c1nc(-c2ccccc2)[nH][nH]1
InChIInChI=1S/C8H7N3S.C8H19N/c12-8-9-7(10-11-8)6-4-2-1-3-5-6;1-3-5-7-9-8-6-4-2/h1-5H,(H2,9,10,11,12);9H,3-8H2,1-2H3
InChIKeyKHVBEHMKGWNIST-UHFFFAOYSA-N
XLogP4.31
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-s-triazole-3-thiol
CID 698268
5-(4-methylphenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thione
CID 689102
5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 726995
5-(4-ethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2459134
5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 690371
2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione
CID 10726383
3-amino-5-(4-fluorophenyl)-2-(methylamino)-3H-1,2,4-triazole-1-carbothialdehyde
CID 88354609
4-[5-(3-fluorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]piperidine
CID 143927192
5-(4-pentylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2737110
1-methyl-5-phenyl-1H-1,2,4-triazole-3-thiol
CID 10420080
5,5'-(1,4-Phenylene)bis(4h-1,2,4-triazole-3-thiol)
CID 4437200
N-(diethylamino-thiocarbamoyl)-benzamidine
CID 129705983

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione (CID 173445165) is N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione is CCCCNCCCC.S=c1nc(-c2ccccc2)[nH][nH]1.
What is the InChIKey of N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is KHVBEHMKGWNIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S.C8H19N/c12-8-9-7(10-11-8)6-4-2-1-3-5-6;1-3-5-7-9-8-6-4-2/h1-5H,(H2,9,10,11,12);9H,3-8H2,1-2H3.
What are the key properties of N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione?
N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 306.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 173445165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).