N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine

C15H28N4S2 — CID 79961270

IUPACN-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC(C)C)C1CSCCS1
InChIInChI=1S/C15H28N4S2/c1-4-5-16-13(14-10-20-6-7-21-14)8-15-17-11-18-19(15)9-12(2)3/h11-14,16H,4-10H2,1-3H3
InChIKeyGRLMXFJHHYEDKI-UHFFFAOYSA-N
MW328.55 g/mol
LogP2.69
Rot. Bonds8

About N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine

N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine (PubChem CID 79961270) has the molecular formula C15H28N4S2 and a molecular weight of 328.55 g/mol. Its IUPAC name is N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
PubChem CID79961270
Molecular FormulaC15H28N4S2
Molecular Weight328.55 g/mol
Exact Mass328.18
IUPAC NameN-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC(C)C)C1CSCCS1
InChIInChI=1S/C15H28N4S2/c1-4-5-16-13(14-10-20-6-7-21-14)8-15-17-11-18-19(15)9-12(2)3/h11-14,16H,4-10H2,1-3H3
InChIKeyGRLMXFJHHYEDKI-UHFFFAOYSA-N
XLogP2.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 79972298
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-propoxy-N-propylbutan-2-amine
CID 105160794
N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965376
3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-N-propylbutan-1-amine
CID 83139699
N-[1-(1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 79966820
N-[2-(3,4-difluorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 82923269
1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 114530528
2-cyclopentyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylpropan-1-amine
CID 115926635
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961283
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115387404
N-[2-(2,4-dichlorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965753
1-cyclooctyl-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 80610722

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine (CID 79961270) is N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine is CCCNC(Cc1ncnn1CC(C)C)C1CSCCS1.
What is the InChIKey of N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine?
The InChIKey is GRLMXFJHHYEDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S2/c1-4-5-16-13(14-10-20-6-7-21-14)8-15-17-11-18-19(15)9-12(2)3/h11-14,16H,4-10H2,1-3H3.
What are the key properties of N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine?
N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine has a molecular weight of 328.55 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79961270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).