N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide

C15H21ClN4OS — CID 100623068

IUPACN-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide
SMILESCC[C@H](C)c1n[nH]c([C@H](C)NC(=O)CCc2ccc(Cl)s2)n1
InChIInChI=1S/C15H21ClN4OS/c1-4-9(2)14-18-15(20-19-14)10(3)17-13(21)8-6-11-5-7-12(16)22-11/h5,7,9-10H,4,6,8H2,1-3H3,(H,17,21)(H,18,19,20)/t9-,10-/m0/s1
InChIKeyDGIIYZPOYXASJJ-UWVGGRQHSA-N
MW340.88 g/mol
LogP3.84
Rot. Bonds7

About N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide

N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide (PubChem CID 100623068) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide
PubChem CID100623068
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC NameN-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide
SMILESCC[C@H](C)c1n[nH]c([C@H](C)NC(=O)CCc2ccc(Cl)s2)n1
InChIInChI=1S/C15H21ClN4OS/c1-4-9(2)14-18-15(20-19-14)10(3)17-13(21)8-6-11-5-7-12(16)22-11/h5,7,9-10H,4,6,8H2,1-3H3,(H,17,21)(H,18,19,20)/t9-,10-/m0/s1
InChIKeyDGIIYZPOYXASJJ-UWVGGRQHSA-N
XLogP3.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide?
The IUPAC name of N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide (CID 100623068) is N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide?
The canonical SMILES for N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide is CC[C@H](C)c1n[nH]c([C@H](C)NC(=O)CCc2ccc(Cl)s2)n1.
What is the InChIKey of N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide?
The InChIKey is DGIIYZPOYXASJJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-4-9(2)14-18-15(20-19-14)10(3)17-13(21)8-6-11-5-7-12(16)22-11/h5,7,9-10H,4,6,8H2,1-3H3,(H,17,21)(H,18,19,20)/t9-,10-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide?
N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide has a molecular weight of 340.88 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-chlorothiophen-2-yl)propanamide is sourced from PubChem (CID 100623068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).