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

C15H28N4S2 — CID 115387404

IUPACN-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C(C)C)C1SCCSC1C
InChIInChI=1S/C15H28N4S2/c1-5-6-16-13(15-12(4)20-7-8-21-15)9-14-17-10-18-19(14)11(2)3/h10-13,15-16H,5-9H2,1-4H3
InChIKeyHPGZHFURULGRIH-UHFFFAOYSA-N
MW328.55 g/mol
LogP3.01
Rot. Bonds7

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

N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 115387404) has the molecular formula C15H28N4S2 and a molecular weight of 328.55 g/mol. Its IUPAC name is N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID115387404
Molecular FormulaC15H28N4S2
Molecular Weight328.55 g/mol
Exact Mass328.18
IUPAC NameN-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C(C)C)C1SCCSC1C
InChIInChI=1S/C15H28N4S2/c1-5-6-16-13(15-12(4)20-7-8-21-15)9-14-17-10-18-19(14)11(2)3/h10-13,15-16H,5-9H2,1-4H3
InChIKeyHPGZHFURULGRIH-UHFFFAOYSA-N
XLogP3.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(5-methyloxolan-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104999639
N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 112643526
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 103345824
N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387292
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 115387442
N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
CID 79961270
N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 107968525
N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387328
N-[[2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81016803
3-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylhexan-2-amine
CID 116719460
[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)ethyl]hydrazine
CID 105317428

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 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) is N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1C(C)C)C1SCCSC1C.
What is the InChIKey of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is HPGZHFURULGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S2/c1-5-6-16-13(15-12(4)20-7-8-21-15)9-14-17-10-18-19(14)11(2)3/h10-13,15-16H,5-9H2,1-4H3.
What are the key properties of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 328.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115387404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).