bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate

C22H26N12O5 — CID 3052729

IUPACbis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate
SMILESCC(=O)Nc1ccc(-c2nc(NC(N)=O)n[nH]2)cc1.CC(=O)Nc1ccc(-c2nc(NC(N)=O)n[nH]2)cc1.O
InChIInChI=1S/2C11H12N6O2.H2O/c2*1-6(18)13-8-4-2-7(3-5-8)9-14-11(17-16-9)15-10(12)19;/h2*2-5H,1H3,(H,13,18)(H4,12,14,15,16,17,19);1H2
InChIKeyCIYJQKNQFURUHV-UHFFFAOYSA-N
MW538.53 g/mol
LogP1.02
Rot. Bonds6

About bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate

bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate (PubChem CID 3052729) has the molecular formula C22H26N12O5 and a molecular weight of 538.53 g/mol. Its IUPAC name is bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate.

Molecular Properties

Compound Namebis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate
PubChem CID3052729
Molecular FormulaC22H26N12O5
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC Namebis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate
SMILESCC(=O)Nc1ccc(-c2nc(NC(N)=O)n[nH]2)cc1.CC(=O)Nc1ccc(-c2nc(NC(N)=O)n[nH]2)cc1.O
InChIInChI=1S/2C11H12N6O2.H2O/c2*1-6(18)13-8-4-2-7(3-5-8)9-14-11(17-16-9)15-10(12)19;/h2*2-5H,1H3,(H,13,18)(H4,12,14,15,16,17,19);1H2
InChIKeyCIYJQKNQFURUHV-UHFFFAOYSA-N
XLogP1.02
TPSA283.08 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 51.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate?
The IUPAC name of bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate (CID 3052729) is bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate.
What is the SMILES notation for bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate?
The canonical SMILES for bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate is CC(=O)Nc1ccc(-c2nc(NC(N)=O)n[nH]2)cc1.CC(=O)Nc1ccc(-c2nc(NC(N)=O)n[nH]2)cc1.O.
What is the InChIKey of bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate?
The InChIKey is CIYJQKNQFURUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12N6O2.H2O/c2*1-6(18)13-8-4-2-7(3-5-8)9-14-11(17-16-9)15-10(12)19;/h2*2-5H,1H3,(H,13,18)(H4,12,14,15,16,17,19);1H2.
What are the key properties of bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate?
bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate has a molecular weight of 538.53 g/mol, XLogP of 1.02, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide);hydrate is sourced from PubChem (CID 3052729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).