4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid

C16H21N5O4 — CID 122088535

IUPAC4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid
SMILESCn1cnn(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)c1=O
InChIInChI=1S/C16H21N5O4/c1-16(2,9-8-13(22)23)19-14(24)18-11-4-6-12(7-5-11)21-15(25)20(3)10-17-21/h4-7,10H,8-9H2,1-3H3,(H,22,23)(H2,18,19,24)
InChIKeyHHVTVSSEWWIMSM-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.34
Rot. Bonds6

About 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid

4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122088535) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid
PubChem CID122088535
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid
SMILESCn1cnn(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)c1=O
InChIInChI=1S/C16H21N5O4/c1-16(2,9-8-13(22)23)19-14(24)18-11-4-6-12(7-5-11)21-15(25)20(3)10-17-21/h4-7,10H,8-9H2,1-3H3,(H,22,23)(H2,18,19,24)
InChIKeyHHVTVSSEWWIMSM-UHFFFAOYSA-N
XLogP1.34
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid with MolForge

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Related Compounds

4-methyl-4-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoylamino]pentanoic acid
CID 122077598
4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122089266
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid
CID 122093137
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
4-methyl-4-[(1-methyl-2-oxoquinolin-7-yl)carbamoylamino]pentanoic acid
CID 122091763
4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid
CID 122092019
4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid
CID 122078725
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea
CID 97158582
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid (CID 122088535) is 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid is Cn1cnn(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)c1=O.
What is the InChIKey of 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is HHVTVSSEWWIMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-16(2,9-8-13(22)23)19-14(24)18-11-4-6-12(7-5-11)21-15(25)20(3)10-17-21/h4-7,10H,8-9H2,1-3H3,(H,22,23)(H2,18,19,24).
What are the key properties of 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 347.38 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122088535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).