N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide

C16H14ClN5O4 — CID 134815816

IUPACN-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1cnc(N(O)O)n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN5O4/c17-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)19-15(23)9-21-10-18-16(20-21)22(24)25/h1-8,10,24-25H,9H2,(H,19,23)
InChIKeyMVCZSFLGLULLAR-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.95
Rot. Bonds6

About N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide

N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide (PubChem CID 134815816) has the molecular formula C16H14ClN5O4 and a molecular weight of 375.77 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide
PubChem CID134815816
Molecular FormulaC16H14ClN5O4
Molecular Weight375.77 g/mol
Exact Mass375.07
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1cnc(N(O)O)n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN5O4/c17-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)19-15(23)9-21-10-18-16(20-21)22(24)25/h1-8,10,24-25H,9H2,(H,19,23)
InChIKeyMVCZSFLGLULLAR-UHFFFAOYSA-N
XLogP2.95
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide (CID 134815816) is N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide is O=C(Cn1cnc(N(O)O)n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is MVCZSFLGLULLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O4/c17-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)19-15(23)9-21-10-18-16(20-21)22(24)25/h1-8,10,24-25H,9H2,(H,19,23).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide?
N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 375.77 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 134815816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).