5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol

C14H28N4OS — CID 106810829

IUPAC5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol
SMILESCCCNC(CC)(CO)CCCSc1nnc(C)n1C
InChIInChI=1S/C14H28N4OS/c1-5-9-15-14(6-2,11-19)8-7-10-20-13-17-16-12(3)18(13)4/h15,19H,5-11H2,1-4H3
InChIKeyCRKZHNNIEGCBLL-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.14
Rot. Bonds10

About 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol (PubChem CID 106810829) has the molecular formula C14H28N4OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol
PubChem CID106810829
Molecular FormulaC14H28N4OS
Molecular Weight300.47 g/mol
Exact Mass300.20
IUPAC Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol
SMILESCCCNC(CC)(CO)CCCSc1nnc(C)n1C
InChIInChI=1S/C14H28N4OS/c1-5-9-15-14(6-2,11-19)8-7-10-20-13-17-16-12(3)18(13)4/h15,19H,5-11H2,1-4H3
InChIKeyCRKZHNNIEGCBLL-UHFFFAOYSA-N
XLogP2.14
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol with MolForge

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Related Compounds

2-[2-[[4-Butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 3913219
2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 2102121
2-[2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 2102123
5-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
CID 55193993
5-[[5-(Aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
5-[[5-(Aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313976
5-[[5-(Aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63314046
5-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid
CID 63466749
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 63537620
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
CID 63537621
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol
CID 63537622
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol
CID 63539466

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol?
The IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol (CID 106810829) is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol.
What is the SMILES notation for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol?
The canonical SMILES for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol is CCCNC(CC)(CO)CCCSc1nnc(C)n1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol?
The InChIKey is CRKZHNNIEGCBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4OS/c1-5-9-15-14(6-2,11-19)8-7-10-20-13-17-16-12(3)18(13)4/h15,19H,5-11H2,1-4H3.
What are the key properties of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol?
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol has a molecular weight of 300.47 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol is sourced from PubChem (CID 106810829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).