3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile

C11H11N5O2 — CID 171901714

IUPAC3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile
SMILESN#CCC(O)C(O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C11H11N5O2/c12-6-5-9(17)10(18)7-1-3-8(4-2-7)11-13-15-16-14-11/h1-4,9-10,17-18H,5H2,(H,13,14,15,16)
InChIKeySPNYHZABGOPMBO-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.17
Rot. Bonds4

About 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile

3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile (PubChem CID 171901714) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile
PubChem CID171901714
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile
SMILESN#CCC(O)C(O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C11H11N5O2/c12-6-5-9(17)10(18)7-1-3-8(4-2-7)11-13-15-16-14-11/h1-4,9-10,17-18H,5H2,(H,13,14,15,16)
InChIKeySPNYHZABGOPMBO-UHFFFAOYSA-N
XLogP0.17
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydroxy-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 170824705
tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate
CID 171885590
molecular hydrogen;5-(4-propan-2-ylphenyl)-2H-tetrazole
CID 142506375
ethane;molecular hydrogen;5-(4-propan-2-ylphenyl)-2H-tetrazole
CID 145087204
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455
4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901985
5-[4-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]-2H-tetrazole
CID 15279617
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901140
5-[4-[2,2-diphenyl-1-[4-(2H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-2H-tetrazole
CID 146430659
3-[4-(2H-tetrazol-5-yl)anilino]propane-1,2-diol
CID 168597238
5-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-2H-tetrazole
CID 122558610

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile (CID 171901714) is 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile is N#CCC(O)C(O)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile?
The InChIKey is SPNYHZABGOPMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-6-5-9(17)10(18)7-1-3-8(4-2-7)11-13-15-16-14-11/h1-4,9-10,17-18H,5H2,(H,13,14,15,16).
What are the key properties of 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile?
3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile has a molecular weight of 245.24 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile is sourced from PubChem (CID 171901714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).