1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea

C16H16ClN7O — CID 78896470

IUPAC1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea
SMILESO=C(NCCNc1nnnn1-c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN7O/c17-12-5-4-6-13(11-12)20-16(25)19-10-9-18-15-21-22-23-24(15)14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,21,23)(H2,19,20,25)
InChIKeyXKAZCNVFQRFTMM-UHFFFAOYSA-N
MW357.81 g/mol
LogP2.55
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea

1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea (PubChem CID 78896470) has the molecular formula C16H16ClN7O and a molecular weight of 357.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea
PubChem CID78896470
Molecular FormulaC16H16ClN7O
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC Name1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea
SMILESO=C(NCCNc1nnnn1-c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN7O/c17-12-5-4-6-13(11-12)20-16(25)19-10-9-18-15-21-22-23-24(15)14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,21,23)(H2,19,20,25)
InChIKeyXKAZCNVFQRFTMM-UHFFFAOYSA-N
XLogP2.55
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea
CID 78896471
1-(3-chlorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]urea
CID 110874649
1-methyl-N-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]pyrrole-2-carboxamide
CID 78896414
1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065102
1-(3-chlorophenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 47455296
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(phenylcarbamoyl)acetamide
CID 9061735
trans-(1S,2S)-2-phenyl-N-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]cyclopropane-1-carboxamide
CID 95568786
9-oxo-N-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]fluorene-2-carboxamide
CID 86887275
methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate
CID 60631997
N'-(1-phenyltetrazol-5-yl)propane-1,3-diamine
CID 24707793
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
N-(3-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1328619

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea (CID 78896470) is 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea is O=C(NCCNc1nnnn1-c1ccccc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea?
The InChIKey is XKAZCNVFQRFTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7O/c17-12-5-4-6-13(11-12)20-16(25)19-10-9-18-15-21-22-23-24(15)14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,21,23)(H2,19,20,25).
What are the key properties of 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea?
1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea has a molecular weight of 357.81 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]urea is sourced from PubChem (CID 78896470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).