N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine

C14H20N4S — CID 112678548

IUPACN-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
SMILESCCCNC(CC)c1ccccc1Sc1ncn[nH]1
InChIInChI=1S/C14H20N4S/c1-3-9-15-12(4-2)11-7-5-6-8-13(11)19-14-16-10-17-18-14/h5-8,10,12,15H,3-4,9H2,1-2H3,(H,16,17,18)
InChIKeyTWOIGUNINCZAJT-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.41
Rot. Bonds7

About N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine

N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine (PubChem CID 112678548) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
PubChem CID112678548
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
SMILESCCCNC(CC)c1ccccc1Sc1ncn[nH]1
InChIInChI=1S/C14H20N4S/c1-3-9-15-12(4-2)11-7-5-6-8-13(11)19-14-16-10-17-18-14/h5-8,10,12,15H,3-4,9H2,1-2H3,(H,16,17,18)
InChIKeyTWOIGUNINCZAJT-UHFFFAOYSA-N
XLogP3.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
CID 43286196
2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 115995801
N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 43286204
1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine
CID 112678605
1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
CID 115995796
1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine
CID 107750878
N-ethyl-1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 107780572
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
CID 115995903
N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64621994
3-[2-[1-(propylamino)propyl]phenyl]sulfanylpropan-1-ol
CID 112678712
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474

Frequently Asked Questions

What is the IUPAC name of N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine?
The IUPAC name of N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine (CID 112678548) is N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine.
What is the SMILES notation for N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine?
The canonical SMILES for N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine is CCCNC(CC)c1ccccc1Sc1ncn[nH]1.
What is the InChIKey of N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine?
The InChIKey is TWOIGUNINCZAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-3-9-15-12(4-2)11-7-5-6-8-13(11)19-14-16-10-17-18-14/h5-8,10,12,15H,3-4,9H2,1-2H3,(H,16,17,18).
What are the key properties of N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine?
N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine has a molecular weight of 276.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine is sourced from PubChem (CID 112678548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).