1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine

C11H13FN4S — CID 107524497

IUPAC1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
SMILESCC(Sc1ncn[nH]1)C(N)c1ccc(F)cc1
InChIInChI=1S/C11H13FN4S/c1-7(17-11-14-6-15-16-11)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3,(H,14,15,16)
InChIKeyRFDOOKRHTDPKSW-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine

1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine (PubChem CID 107524497) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
PubChem CID107524497
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
SMILESCC(Sc1ncn[nH]1)C(N)c1ccc(F)cc1
InChIInChI=1S/C11H13FN4S/c1-7(17-11-14-6-15-16-11)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3,(H,14,15,16)
InChIKeyRFDOOKRHTDPKSW-UHFFFAOYSA-N
XLogP2.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785107
(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
CID 130656943
5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole
CID 94198987
4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine
CID 64704632
(4-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 65362903
(1S)-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 7129632
N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine
CID 64620627
5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 107524213
(1R)-1-(4-fluorophenyl)-2-methylpropan-1-amine;hydrochloride
CID 45072381
(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41112407
2-(2,5-difluorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-amine
CID 64648296

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine (CID 107524497) is 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine is CC(Sc1ncn[nH]1)C(N)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The InChIKey is RFDOOKRHTDPKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7(17-11-14-6-15-16-11)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3,(H,14,15,16).
What are the key properties of 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine has a molecular weight of 252.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine is sourced from PubChem (CID 107524497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).