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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Related Compounds

N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 102868809
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
5-amino-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]pentanamide
CID 104684120
3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide
CID 79557372
2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63805933
2-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 115588518
N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 62346797
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
6-bromo-N-nonan-2-ylpyridin-3-amine
CID 114051593
4-N,4-N-diethyl-1-N-heptan-2-ylbenzene-1,4-diamine
CID 43680104
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
2-(ethylamino)-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 62831973

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).