(2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine

C16H18FN5S — CID 150236387

IUPAC(2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine
SMILESCn1ncnc1-c1csc(N[C@H](CN)Cc2ccccc2F)c1
InChIInChI=1S/C16H18FN5S/c1-22-16(19-10-20-22)12-7-15(23-9-12)21-13(8-18)6-11-4-2-3-5-14(11)17/h2-5,7,9-10,13,21H,6,8,18H2,1H3/t13-/m0/s1
InChIKeyFWPDIWLODGQHDT-ZDUSSCGKSA-N
MW331.42 g/mol
LogP2.66
Rot. Bonds6

About (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine

(2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine (PubChem CID 150236387) has the molecular formula C16H18FN5S and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine
PubChem CID150236387
Molecular FormulaC16H18FN5S
Molecular Weight331.42 g/mol
Exact Mass331.13
IUPAC Name(2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine
SMILESCn1ncnc1-c1csc(N[C@H](CN)Cc2ccccc2F)c1
InChIInChI=1S/C16H18FN5S/c1-22-16(19-10-20-22)12-7-15(23-9-12)21-13(8-18)6-11-4-2-3-5-14(11)17/h2-5,7,9-10,13,21H,6,8,18H2,1H3/t13-/m0/s1
InChIKeyFWPDIWLODGQHDT-ZDUSSCGKSA-N
XLogP2.66
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine (CID 150236387) is (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine is Cn1ncnc1-c1csc(N[C@H](CN)Cc2ccccc2F)c1.
What is the InChIKey of (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine?
The InChIKey is FWPDIWLODGQHDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN5S/c1-22-16(19-10-20-22)12-7-15(23-9-12)21-13(8-18)6-11-4-2-3-5-14(11)17/h2-5,7,9-10,13,21H,6,8,18H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine?
(2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine has a molecular weight of 331.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine is sourced from PubChem (CID 150236387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).