(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide

C13H17ClN4OS — CID 100642909

IUPAC(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCCCc1ccc(Cl)s1)n1cncn1
InChIInChI=1S/C13H17ClN4OS/c1-10(18-9-15-8-17-18)13(19)16-7-3-2-4-11-5-6-12(14)20-11/h5-6,8-10H,2-4,7H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyFNXGCBUBJLGNMX-JTQLQIEISA-N
MW312.83 g/mol
LogP2.69
Rot. Bonds7

About (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 100642909) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID100642909
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCCCc1ccc(Cl)s1)n1cncn1
InChIInChI=1S/C13H17ClN4OS/c1-10(18-9-15-8-17-18)13(19)16-7-3-2-4-11-5-6-12(14)20-11/h5-6,8-10H,2-4,7H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyFNXGCBUBJLGNMX-JTQLQIEISA-N
XLogP2.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-pyrazol-1-ylpropanamide
CID 94199388
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
1-(5-chlorothiophen-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43798150
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
CID 122013691
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 61400915
(2S)-N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950233
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylsulfanylpropanamide
CID 86996141
(2S)-N-[(4-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950547

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 100642909) is (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NCCCCc1ccc(Cl)s1)n1cncn1.
What is the InChIKey of (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is FNXGCBUBJLGNMX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-10(18-9-15-8-17-18)13(19)16-7-3-2-4-11-5-6-12(14)20-11/h5-6,8-10H,2-4,7H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 312.83 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 100642909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).