4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol

C12H11IN4O2 — CID 155007766

IUPAC4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol
SMILESCc1ncc(C2=C(c3ccc(O)cc3)NNN2I)o1
InChIInChI=1S/C12H11IN4O2/c1-7-14-6-10(19-7)12-11(15-16-17(12)13)8-2-4-9(18)5-3-8/h2-6,15-16,18H,1H3
InChIKeyNASFCKUNKNUVRN-UHFFFAOYSA-N
MW370.15 g/mol
LogP2.19
Rot. Bonds2

About 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol

4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol (PubChem CID 155007766) has the molecular formula C12H11IN4O2 and a molecular weight of 370.15 g/mol. Its IUPAC name is 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol.

Molecular Properties

Compound Name4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol
PubChem CID155007766
Molecular FormulaC12H11IN4O2
Molecular Weight370.15 g/mol
Exact Mass369.99
IUPAC Name4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol
SMILESCc1ncc(C2=C(c3ccc(O)cc3)NNN2I)o1
InChIInChI=1S/C12H11IN4O2/c1-7-14-6-10(19-7)12-11(15-16-17(12)13)8-2-4-9(18)5-3-8/h2-6,15-16,18H,1H3
InChIKeyNASFCKUNKNUVRN-UHFFFAOYSA-N
XLogP2.19
TPSA73.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol?
The IUPAC name of 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol (CID 155007766) is 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol.
What is the SMILES notation for 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol?
The canonical SMILES for 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol is Cc1ncc(C2=C(c3ccc(O)cc3)NNN2I)o1.
What is the InChIKey of 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol?
The InChIKey is NASFCKUNKNUVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O2/c1-7-14-6-10(19-7)12-11(15-16-17(12)13)8-2-4-9(18)5-3-8/h2-6,15-16,18H,1H3.
What are the key properties of 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol?
4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol has a molecular weight of 370.15 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-iodo-4-(2-methyl-1,3-oxazol-5-yl)-1,2-dihydrotriazol-5-yl]phenol is sourced from PubChem (CID 155007766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).