ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C17H18ClN5O3S — CID 9387748

IUPACethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1C
InChIInChI=1S/C17H18ClN5O3S/c1-4-26-15(24)8-14-21-22-17(23(14)3)27-10(2)16(25)20-12-6-5-11(9-19)13(18)7-12/h5-7,10H,4,8H2,1-3H3,(H,20,25)/t10-/m1/s1
InChIKeyMQKBTMQMVDZCGF-SNVBAGLBSA-N
MW407.88 g/mol
LogP2.57
Rot. Bonds7

About ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387748) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387748
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC Nameethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1C
InChIInChI=1S/C17H18ClN5O3S/c1-4-26-15(24)8-14-21-22-17(23(14)3)27-10(2)16(25)20-12-6-5-11(9-19)13(18)7-12/h5-7,10H,4,8H2,1-3H3,(H,20,25)/t10-/m1/s1
InChIKeyMQKBTMQMVDZCGF-SNVBAGLBSA-N
XLogP2.57
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 9308809
ethyl 2-[5-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387531
ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387722
ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387448
ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387705
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 55540841
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209
(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27144173
ethyl 2-[5-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387671
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 43015200
ethyl 2-[5-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387748) is ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1C.
What is the InChIKey of ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is MQKBTMQMVDZCGF-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c1-4-26-15(24)8-14-21-22-17(23(14)3)27-10(2)16(25)20-12-6-5-11(9-19)13(18)7-12/h5-7,10H,4,8H2,1-3H3,(H,20,25)/t10-/m1/s1.
What are the key properties of ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 407.88 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).