3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

C14H21N5O — CID 102655086

IUPAC3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c([C@@H](N)CCCCN)n[nH]c2=O)cc1
InChIInChI=1S/C14H21N5O/c1-10-5-7-11(8-6-10)19-13(17-18-14(19)20)12(16)4-2-3-9-15/h5-8,12H,2-4,9,15-16H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyTVFCLXQSSHZHSH-LBPRGKRZSA-N
MW275.36 g/mol
LogP1.00
Rot. Bonds6

About 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655086) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID102655086
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c([C@@H](N)CCCCN)n[nH]c2=O)cc1
InChIInChI=1S/C14H21N5O/c1-10-5-7-11(8-6-10)19-13(17-18-14(19)20)12(16)4-2-3-9-15/h5-8,12H,2-4,9,15-16H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyTVFCLXQSSHZHSH-LBPRGKRZSA-N
XLogP1.00
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 102655086) is 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c([C@@H](N)CCCCN)n[nH]c2=O)cc1.
What is the InChIKey of 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is TVFCLXQSSHZHSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N5O/c1-10-5-7-11(8-6-10)19-13(17-18-14(19)20)12(16)4-2-3-9-15/h5-8,12H,2-4,9,15-16H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 275.36 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).