(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide

C19H27N5O2S — CID 7989827

IUPAC(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC[C@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)C(=O)NC1CC1
InChIInChI=1S/C19H27N5O2S/c1-12(17(25)21-14-7-8-14)27-18-23-22-16(24(18)20)11-26-15-9-5-13(6-10-15)19(2,3)4/h5-6,9-10,12,14H,7-8,11,20H2,1-4H3,(H,21,25)/t12-/m0/s1
InChIKeyGHVHKQRKUSFKTB-LBPRGKRZSA-N
MW389.53 g/mol
LogP2.63
Rot. Bonds7

About (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide

(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (PubChem CID 7989827) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
PubChem CID7989827
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC[C@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)C(=O)NC1CC1
InChIInChI=1S/C19H27N5O2S/c1-12(17(25)21-14-7-8-14)27-18-23-22-16(24(18)20)11-26-15-9-5-13(6-10-15)19(2,3)4/h5-6,9-10,12,14H,7-8,11,20H2,1-4H3,(H,21,25)/t12-/m0/s1
InChIKeyGHVHKQRKUSFKTB-LBPRGKRZSA-N
XLogP2.63
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide with MolForge

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Related Compounds

2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46822354
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55323644
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55421086
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46621592
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46827086
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42977031
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 43015712
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7989823
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9064495
N-cyclopropyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42988345
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7647032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (CID 7989827) is (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is C[C@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)C(=O)NC1CC1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The InChIKey is GHVHKQRKUSFKTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-12(17(25)21-14-7-8-14)27-18-23-22-16(24(18)20)11-26-15-9-5-13(6-10-15)19(2,3)4/h5-6,9-10,12,14H,7-8,11,20H2,1-4H3,(H,21,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide has a molecular weight of 389.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 7989827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).