2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride

C16H23ClFN5OS — CID 154905656

IUPAC2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride
SMILESCC(C)NC(=O)C(C)Sc1nnc(CCN)n1-c1ccccc1F.Cl
InChIInChI=1S/C16H22FN5OS.ClH/c1-10(2)19-15(23)11(3)24-16-21-20-14(8-9-18)22(16)13-7-5-4-6-12(13)17;/h4-7,10-11H,8-9,18H2,1-3H3,(H,19,23);1H
InChIKeySHZVPTWAYITCHH-UHFFFAOYSA-N
MW387.91 g/mol
LogP2.33
Rot. Bonds7

About 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride

2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride (PubChem CID 154905656) has the molecular formula C16H23ClFN5OS and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride
PubChem CID154905656
Molecular FormulaC16H23ClFN5OS
Molecular Weight387.91 g/mol
Exact Mass387.13
IUPAC Name2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride
SMILESCC(C)NC(=O)C(C)Sc1nnc(CCN)n1-c1ccccc1F.Cl
InChIInChI=1S/C16H22FN5OS.ClH/c1-10(2)19-15(23)11(3)24-16-21-20-14(8-9-18)22(16)13-7-5-4-6-12(13)17;/h4-7,10-11H,8-9,18H2,1-3H3,(H,19,23);1H
InChIKeySHZVPTWAYITCHH-UHFFFAOYSA-N
XLogP2.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride with MolForge

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Related Compounds

(2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41152680
methyl 2-[[5-(2-aminoethyl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23940989
2-[4-(2-fluorophenyl)-5-methoxy-1,2,4-triazol-3-yl]ethanamine
CID 83897003
(2S)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 8665827
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40677942
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810479
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2674370
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810738
(2R)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 40719534
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55419660

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride?
The IUPAC name of 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride (CID 154905656) is 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride.
What is the SMILES notation for 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride?
The canonical SMILES for 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride is CC(C)NC(=O)C(C)Sc1nnc(CCN)n1-c1ccccc1F.Cl.
What is the InChIKey of 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride?
The InChIKey is SHZVPTWAYITCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5OS.ClH/c1-10(2)19-15(23)11(3)24-16-21-20-14(8-9-18)22(16)13-7-5-4-6-12(13)17;/h4-7,10-11H,8-9,18H2,1-3H3,(H,19,23);1H.
What are the key properties of 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride?
2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-aminoethyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide;hydrochloride is sourced from PubChem (CID 154905656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).