(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H19ClN4O2S — CID 7651738

IUPAC(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C18H19ClN4O2S/c1-4-23-16(15-9-10-25-11(15)2)21-22-18(23)26-12(3)17(24)20-14-7-5-13(19)6-8-14/h5-10,12H,4H2,1-3H3,(H,20,24)/t12-/m0/s1
InChIKeyNJLRCGAHVCRLTG-LBPRGKRZSA-N
MW390.90 g/mol
LogP4.64
Rot. Bonds6

About (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7651738) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7651738
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C18H19ClN4O2S/c1-4-23-16(15-9-10-25-11(15)2)21-22-18(23)26-12(3)17(24)20-14-7-5-13(19)6-8-14/h5-10,12H,4H2,1-3H3,(H,20,24)/t12-/m0/s1
InChIKeyNJLRCGAHVCRLTG-LBPRGKRZSA-N
XLogP4.64
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7651552
(2S)-N-(3,4-difluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8945293
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651756
(2R)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8945338
N-(4-chlorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4821286
(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651483
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651655
(2R)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2519910
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8881785
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7651687
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42966518
(2S)-N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8725402

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7651738) is (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1-c1ccoc1C.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NJLRCGAHVCRLTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-4-23-16(15-9-10-25-11(15)2)21-22-18(23)26-12(3)17(24)20-14-7-5-13(19)6-8-14/h5-10,12H,4H2,1-3H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 390.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7651738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).