4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid

C16H21N5O3 — CID 122089266

IUPAC4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
SMILESCn1cnc(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)n1
InChIInChI=1S/C16H21N5O3/c1-16(2,9-8-13(22)23)19-15(24)18-12-6-4-11(5-7-12)14-17-10-21(3)20-14/h4-7,10H,8-9H2,1-3H3,(H,22,23)(H2,18,19,24)
InChIKeyTUVJITYTJDSUNK-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.25
Rot. Bonds6

About 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid

4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122089266) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
PubChem CID122089266
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
SMILESCn1cnc(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)n1
InChIInChI=1S/C16H21N5O3/c1-16(2,9-8-13(22)23)19-15(24)18-12-6-4-11(5-7-12)14-17-10-21(3)20-14/h4-7,10H,8-9H2,1-3H3,(H,22,23)(H2,18,19,24)
InChIKeyTUVJITYTJDSUNK-UHFFFAOYSA-N
XLogP2.25
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid with MolForge

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Related Compounds

4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid
CID 122078908
4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid
CID 122088535
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid
CID 122078725
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790
4-[(2-ethylpyrimidin-5-yl)carbamoylamino]-4-methylpentanoic acid
CID 122087422
4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid
CID 62041566
4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid
CID 122093137
cis-(1R,2S)-2-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129401772
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-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid (CID 122089266) is 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid is Cn1cnc(-c2ccc(NC(=O)NC(C)(C)CCC(=O)O)cc2)n1.
What is the InChIKey of 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is TUVJITYTJDSUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-16(2,9-8-13(22)23)19-15(24)18-12-6-4-11(5-7-12)14-17-10-21(3)20-14/h4-7,10H,8-9H2,1-3H3,(H,22,23)(H2,18,19,24).
What are the key properties of 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 331.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122089266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).