(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C13H17N5O2S — CID 7413741

IUPAC(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cc2nnc(S[C@@H](C)C(N)=O)n2N)cc1
InChIInChI=1S/C13H17N5O2S/c1-8(12(14)19)21-13-17-16-11(18(13)15)7-9-3-5-10(20-2)6-4-9/h3-6,8H,7,15H2,1-2H3,(H2,14,19)/t8-/m0/s1
InChIKeyNYSWDEGRMDFFBJ-QMMMGPOBSA-N
MW307.38 g/mol
LogP0.56
Rot. Bonds6

About (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7413741) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7413741
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cc2nnc(S[C@@H](C)C(N)=O)n2N)cc1
InChIInChI=1S/C13H17N5O2S/c1-8(12(14)19)21-13-17-16-11(18(13)15)7-9-3-5-10(20-2)6-4-9/h3-6,8H,7,15H2,1-2H3,(H2,14,19)/t8-/m0/s1
InChIKeyNYSWDEGRMDFFBJ-QMMMGPOBSA-N
XLogP0.56
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8996181
(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7413608
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7413517
methyl 5-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7413654
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7561887
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7388080
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 51139539
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7590664
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8996299
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 4823916
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 7590663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7413741) is (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(Cc2nnc(S[C@@H](C)C(N)=O)n2N)cc1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NYSWDEGRMDFFBJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-8(12(14)19)21-13-17-16-11(18(13)15)7-9-3-5-10(20-2)6-4-9/h3-6,8H,7,15H2,1-2H3,(H2,14,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 307.38 g/mol, XLogP of 0.56, 6 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-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7413741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).