4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid

C21H30N4O3S — CID 87218458

IUPAC4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid
SMILESCCCc1nnc(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H30N4O3S/c1-4-5-18-23-24-19(11-22-20(26)17(13-29)10-14(2)3)25(18)12-15-6-8-16(9-7-15)21(27)28/h6-9,14,17,29H,4-5,10-13H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyGVOQXFYZUISKRO-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.19
Rot. Bonds11

About 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid

4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid (PubChem CID 87218458) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid
PubChem CID87218458
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid
SMILESCCCc1nnc(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H30N4O3S/c1-4-5-18-23-24-19(11-22-20(26)17(13-29)10-14(2)3)25(18)12-15-6-8-16(9-7-15)21(27)28/h6-9,14,17,29H,4-5,10-13H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyGVOQXFYZUISKRO-UHFFFAOYSA-N
XLogP3.19
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87743359
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide
CID 141217309
2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87550144
2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218509
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218480
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 25165465
2-[4-[[4-cyclopropyl-2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218649

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid (CID 87218458) is 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid is CCCc1nnc(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid?
The InChIKey is GVOQXFYZUISKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-5-18-23-24-19(11-22-20(26)17(13-29)10-14(2)3)25(18)12-15-6-8-16(9-7-15)21(27)28/h6-9,14,17,29H,4-5,10-13H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid?
4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid has a molecular weight of 418.56 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid is sourced from PubChem (CID 87218458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).