1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea

C22H23N7O2 — CID 56556695

IUPAC1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
SMILESCc1nc(C(NC(=O)Nc2cccc(OCCn3cccn3)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C22H23N7O2/c1-16-24-21(28-27-16)20(17-7-3-2-4-8-17)26-22(30)25-18-9-5-10-19(15-18)31-14-13-29-12-6-11-23-29/h2-12,15,20H,13-14H2,1H3,(H,24,27,28)(H2,25,26,30)
InChIKeyDREVHQFDOSTONT-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.30
Rot. Bonds8

About 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea

1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea (PubChem CID 56556695) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
PubChem CID56556695
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
SMILESCc1nc(C(NC(=O)Nc2cccc(OCCn3cccn3)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C22H23N7O2/c1-16-24-21(28-27-16)20(17-7-3-2-4-8-17)26-22(30)25-18-9-5-10-19(15-18)31-14-13-29-12-6-11-23-29/h2-12,15,20H,13-14H2,1H3,(H,24,27,28)(H2,25,26,30)
InChIKeyDREVHQFDOSTONT-UHFFFAOYSA-N
XLogP3.30
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(3-ethylphenoxy)-3-pyridinyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 56556789
1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 55835952
N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
CID 56556535
4-phenyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55767479
1-[(2,4-dimethylphenyl)methyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 55836723
N-(2-methylpropyl)-N'-[3-(2-pyrazol-1-ylethoxy)phenyl]oxamide
CID 87039258
ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate
CID 166217683
1-[3-(2-pyrazol-1-ylethoxy)phenyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55836595
4-fluoro-N-[2-oxo-2-[3-(2-pyrazol-1-ylethoxy)anilino]ethyl]benzamide
CID 55766765
N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2H-benzotriazole-4-carboxamide
CID 86804269
2-phenoxy-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyridine-3-carboxamide
CID 55880460
3-bromo-1-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]indole-2-carboxamide
CID 55854489

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea (CID 56556695) is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea is Cc1nc(C(NC(=O)Nc2cccc(OCCn3cccn3)c2)c2ccccc2)n[nH]1.
What is the InChIKey of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea?
The InChIKey is DREVHQFDOSTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-16-24-21(28-27-16)20(17-7-3-2-4-8-17)26-22(30)25-18-9-5-10-19(15-18)31-14-13-29-12-6-11-23-29/h2-12,15,20H,13-14H2,1H3,(H,24,27,28)(H2,25,26,30).
What are the key properties of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea?
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea has a molecular weight of 417.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 56556695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).