1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol

C12H16ClN5O2 — CID 168637806

IUPAC1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol
SMILESCOc1cc(NCC(O)CCl)cc(-n2nnnc2C)c1
InChIInChI=1S/C12H16ClN5O2/c1-8-15-16-17-18(8)10-3-9(4-12(5-10)20-2)14-7-11(19)6-13/h3-5,11,14,19H,6-7H2,1-2H3
InChIKeyWETVUBIVWFPMPK-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.99
Rot. Bonds6

About 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol

1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol (PubChem CID 168637806) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol
PubChem CID168637806
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol
SMILESCOc1cc(NCC(O)CCl)cc(-n2nnnc2C)c1
InChIInChI=1S/C12H16ClN5O2/c1-8-15-16-17-18(8)10-3-9(4-12(5-10)20-2)14-7-11(19)6-13/h3-5,11,14,19H,6-7H2,1-2H3
InChIKeyWETVUBIVWFPMPK-UHFFFAOYSA-N
XLogP0.99
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542547
ethane;1-(3-methoxy-5-methylphenyl)-5-methyltetrazole
CID 144718344
1-[2-(methanesulfonamido)ethyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea
CID 72879134
1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea
CID 72860216
N-(2-methylbutyl)-3-(5-methyltetrazol-1-yl)aniline
CID 43733948
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea
CID 97284308
1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 55697872
1-[3-(furan-2-yl)-5-methoxyphenyl]-5-methyltetrazole
CID 168525774
6-bromo-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]quinazolin-2-amine
CID 59452130
N-[(2,3-dimethoxyphenyl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 78882897
8-N-(2-methoxyethyl)-6-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine
CID 70901021
1-[3-(3,6-dimethylcarbazol-9-yl)-5-methoxyanilino]propan-2-ol
CID 141278601

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol (CID 168637806) is 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol is COc1cc(NCC(O)CCl)cc(-n2nnnc2C)c1.
What is the InChIKey of 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol?
The InChIKey is WETVUBIVWFPMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-8-15-16-17-18(8)10-3-9(4-12(5-10)20-2)14-7-11(19)6-13/h3-5,11,14,19H,6-7H2,1-2H3.
What are the key properties of 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol?
1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol has a molecular weight of 297.75 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol is sourced from PubChem (CID 168637806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).