N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine

C13H15FN4S — CID 63805463

IUPACN-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
SMILESCn1cnnc1Sc1ccc(CNC2CC2)cc1F
InChIInChI=1S/C13H15FN4S/c1-18-8-16-17-13(18)19-12-5-2-9(6-11(12)14)7-15-10-3-4-10/h2,5-6,8,10,15H,3-4,7H2,1H3
InChIKeyGRIXRTYJDAVXEQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.36
Rot. Bonds5

About N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine

N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine (PubChem CID 63805463) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
PubChem CID63805463
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC NameN-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
SMILESCn1cnnc1Sc1ccc(CNC2CC2)cc1F
InChIInChI=1S/C13H15FN4S/c1-18-8-16-17-13(18)19-12-5-2-9(6-11(12)14)7-15-10-3-4-10/h2,5-6,8,10,15H,3-4,7H2,1H3
InChIKeyGRIXRTYJDAVXEQ-UHFFFAOYSA-N
XLogP2.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63805813
N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 63809633
N-[[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorophenyl]methyl]cyclopropanamine
CID 102926096
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63805466
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829
N-[[4-fluoro-3-(1-methylpyrazol-3-yl)phenyl]methyl]cyclopropanamine
CID 103131603
[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
CID 56776658
N-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methyl]cyclopropanamine
CID 43282151
2-fluoro-4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenol
CID 103784734
N-[[4-(2-ethylbutoxy)-3-fluorophenyl]methyl]cyclopropanamine
CID 107688315
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine (CID 63805463) is N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine is Cn1cnnc1Sc1ccc(CNC2CC2)cc1F.
What is the InChIKey of N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The InChIKey is GRIXRTYJDAVXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-18-8-16-17-13(18)19-12-5-2-9(6-11(12)14)7-15-10-3-4-10/h2,5-6,8,10,15H,3-4,7H2,1H3.
What are the key properties of N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine has a molecular weight of 278.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63805463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).