N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C15H22N4S — CID 43729172

IUPACN-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCCCCCC(C)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C15H22N4S/c1-3-4-5-6-12(2)18-13-7-9-14(10-8-13)20-15-16-11-17-19-15/h7-12,18H,3-6H2,1-2H3,(H,16,17,19)
InChIKeyQBBUGIVQKTVWDR-UHFFFAOYSA-N
MW290.44 g/mol
LogP4.34
Rot. Bonds8

About N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729172) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729172
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCCCCCC(C)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C15H22N4S/c1-3-4-5-6-12(2)18-13-7-9-14(10-8-13)20-15-16-11-17-19-15/h7-12,18H,3-6H2,1-2H3,(H,16,17,19)
InChIKeyQBBUGIVQKTVWDR-UHFFFAOYSA-N
XLogP4.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729172) is N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is CCCCCC(C)Nc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is QBBUGIVQKTVWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-3-4-5-6-12(2)18-13-7-9-14(10-8-13)20-15-16-11-17-19-15/h7-12,18H,3-6H2,1-2H3,(H,16,17,19).
What are the key properties of N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 290.44 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).