1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde

C10H13N5O — CID 106716793

IUPAC1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde
SMILESCCCn1ncnc1Cn1cnc(C=O)c1
InChIInChI=1S/C10H13N5O/c1-2-3-15-10(11-7-13-15)5-14-4-9(6-16)12-8-14/h4,6-8H,2-3,5H2,1H3
InChIKeyWYPWANVWSRXJHT-UHFFFAOYSA-N
MW219.25 g/mol
LogP0.75
Rot. Bonds5

About 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde

1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde (PubChem CID 106716793) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde
PubChem CID106716793
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde
SMILESCCCn1ncnc1Cn1cnc(C=O)c1
InChIInChI=1S/C10H13N5O/c1-2-3-15-10(11-7-13-15)5-14-4-9(6-16)12-8-14/h4,6-8H,2-3,5H2,1H3
InChIKeyWYPWANVWSRXJHT-UHFFFAOYSA-N
XLogP0.75
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106720070
1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]ethanamine
CID 79101803
5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one
CID 136538268
N-methyl-1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104717
1-(2-propylsulfonylethyl)imidazole-4-carbaldehyde
CID 106716663
1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde
CID 106716494
N-ethyl-1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104903
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
N-propyl-1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79109793
6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114582074
1-(2-methylpentyl)imidazole-4-carbaldehyde
CID 106716828
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]imidazole-4-carbaldehyde
CID 106716545

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde?
The IUPAC name of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde (CID 106716793) is 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde is CCCn1ncnc1Cn1cnc(C=O)c1.
What is the InChIKey of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde?
The InChIKey is WYPWANVWSRXJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O/c1-2-3-15-10(11-7-13-15)5-14-4-9(6-16)12-8-14/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde?
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde has a molecular weight of 219.25 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 106716793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).