4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol

C20H20Cl2N8O3 — CID 162141345

IUPAC4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol
SMILESCc1nnn(Cc2cc(Cl)ccc2C(=O)O)n1.Cc1nnn(Cc2cc(Cl)ccc2CO)n1
InChIInChI=1S/C10H9ClN4O2.C10H11ClN4O/c1-6-12-14-15(13-6)5-7-4-8(11)2-3-9(7)10(16)17;1-7-12-14-15(13-7)5-9-4-10(11)3-2-8(9)6-16/h2-4H,5H2,1H3,(H,16,17);2-4,16H,5-6H2,1H3
InChIKeyZJYTUBGJJPAXNP-UHFFFAOYSA-N
MW491.34 g/mol
LogP2.56
Rot. Bonds6

About 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol

4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol (PubChem CID 162141345) has the molecular formula C20H20Cl2N8O3 and a molecular weight of 491.34 g/mol. Its IUPAC name is 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol.

Molecular Properties

Compound Name4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol
PubChem CID162141345
Molecular FormulaC20H20Cl2N8O3
Molecular Weight491.34 g/mol
Exact Mass490.10
IUPAC Name4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol
SMILESCc1nnn(Cc2cc(Cl)ccc2C(=O)O)n1.Cc1nnn(Cc2cc(Cl)ccc2CO)n1
InChIInChI=1S/C10H9ClN4O2.C10H11ClN4O/c1-6-12-14-15(13-6)5-7-4-8(11)2-3-9(7)10(16)17;1-7-12-14-15(13-7)5-9-4-10(11)3-2-8(9)6-16/h2-4H,5H2,1H3,(H,16,17);2-4,16H,5-6H2,1H3
InChIKeyZJYTUBGJJPAXNP-UHFFFAOYSA-N
XLogP2.56
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(azetidin-1-yl)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
CID 141438173
2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoyl chloride
CID 57437246
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 162664598
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 90645936
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(6-cyclopropyl-4,5-dihydropyridazin-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 123561764
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
CID 123608927
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one
CID 123483956
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 123737882
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345
3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid
CID 123737077
1-[(5-chloro-2-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 103047010
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 123825628

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol?
The IUPAC name of 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol (CID 162141345) is 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol.
What is the SMILES notation for 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol?
The canonical SMILES for 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol is Cc1nnn(Cc2cc(Cl)ccc2C(=O)O)n1.Cc1nnn(Cc2cc(Cl)ccc2CO)n1.
What is the InChIKey of 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol?
The InChIKey is ZJYTUBGJJPAXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2.C10H11ClN4O/c1-6-12-14-15(13-6)5-7-4-8(11)2-3-9(7)10(16)17;1-7-12-14-15(13-7)5-9-4-10(11)3-2-8(9)6-16/h2-4H,5H2,1H3,(H,16,17);2-4,16H,5-6H2,1H3.
What are the key properties of 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol?
4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol has a molecular weight of 491.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-methyltetrazol-2-yl)methyl]benzoic acid;[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]methanol is sourced from PubChem (CID 162141345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).