3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine

C14H28N4S — CID 64626634

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)Sc1nnc(C)n1C
InChIInChI=1S/C14H28N4S/c1-6-9-12(15-10-7-2)13(8-3)19-14-17-16-11(4)18(14)5/h12-13,15H,6-10H2,1-5H3
InChIKeyQYWGBUONOSJNBZ-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.16
Rot. Bonds9

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine (PubChem CID 64626634) has the molecular formula C14H28N4S and a molecular weight of 284.47 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine
PubChem CID64626634
Molecular FormulaC14H28N4S
Molecular Weight284.47 g/mol
Exact Mass284.20
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)Sc1nnc(C)n1C
InChIInChI=1S/C14H28N4S/c1-6-9-12(15-10-7-2)13(8-3)19-14-17-16-11(4)18(14)5/h12-13,15H,6-10H2,1-5H3
InChIKeyQYWGBUONOSJNBZ-UHFFFAOYSA-N
XLogP3.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
CID 64626434
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylheptan-4-amine
CID 64632499
N-propyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
CID 65041152
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 64626239
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine
CID 64625634
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pentanehydrazide
CID 83048478
N-propyl-3-propylsulfanylheptan-4-amine
CID 64615304
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine
CID 63515508
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63465494
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
CID 63515827
N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
CID 65040959
3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine
CID 64612360

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine (CID 64626634) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine is CCCNC(CCC)C(CC)Sc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine?
The InChIKey is QYWGBUONOSJNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S/c1-6-9-12(15-10-7-2)13(8-3)19-14-17-16-11(4)18(14)5/h12-13,15H,6-10H2,1-5H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine has a molecular weight of 284.47 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylheptan-4-amine is sourced from PubChem (CID 64626634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).